NP-MRD: Showing NP-Card for 2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide (NP0008693)

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Record Information

Version

2.0

Created at

2020-12-09 06:13:33 UTC

Updated at

2021-07-15 17:01:09 UTC

NP-MRD ID

NP0008693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide

Provided By

NPAtlas

Description

2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide is found in Streptomyces sp. H7667. 2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide was first documented in 2009 (PMID: 19711989). Based on a literature review very few articles have been published on SCHEMBL17867051.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106123D          

 30 30  0  0  0  0            999 V2000
    5.4344   -1.1661   -0.0644 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.5946   -0.0191    0.1274 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1586   -0.3548   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -1.5411   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.6501    0.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    0.3247    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -0.8506   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    1.3691    0.1781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6290    0.8462    0.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8596    0.2105   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -0.6432   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -1.0323   -0.3990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4720   -0.4477    0.9376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9682   -0.1931    1.1114 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9256   -2.0161    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -1.2475   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.7964   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.4424    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.6349    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    2.1128   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    1.8361    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.6985    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    0.4661   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.0945   -2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -0.7063   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -2.1484   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    0.5064    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -1.1979    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.2008    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.1507    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  5 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  1  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    5.4344   -1.1661   -0.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -0.0191    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -0.3548   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -1.5411   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.6501    0.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    0.3247    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -0.8506   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    1.3691    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    0.8462    0.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8596    0.2105   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -0.6432   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -1.0323   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -0.4477    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -0.1931    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -2.0161    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -1.2475   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.7964   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.4424    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.6349    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    2.1128   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    1.8361    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.6985    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    0.4661   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.0945   -2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -0.7063   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -2.1484   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    0.5064    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -1.1979    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.2008    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.1507    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  1
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END


  Mrv1652306242106123D          

 30 30  0  0  0  0            999 V2000
    5.4344   -1.1661   -0.0644 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.5946   -0.0191    0.1274 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1586   -0.3548   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -1.5411   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.6501    0.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    0.3247    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -0.8506   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    1.3691    0.1781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6290    0.8462    0.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8596    0.2105   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -0.6432   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -1.0323   -0.3990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4720   -0.4477    0.9376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9682   -0.1931    1.1114 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9256   -2.0161    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -1.2475   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.7964   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.4424    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.6349    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    2.1128   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    1.8361    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.6985    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    0.4661   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.0945   -2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -0.7063   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -2.1484   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    0.5064    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -1.1979    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.2008    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.1507    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  5 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  1  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C([H])([H])C(=O)N([H])C(=O)C([H])([H])[C@@]1([H])C([H])=C([H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2/c11-7-10(14)12-9(13)6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7,11H2,(H,12,13,14)/t8-/m0/s1

> <INCHI_KEY>
VHMMMWQOFNHXOS-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O2

> <MOLECULAR_WEIGHT>
196.25

> <EXACT_MASS>
196.121177763

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.40038963999416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminoacetyl)-2-[(1S)-cyclohex-2-en-1-yl]acetamide

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-0.025627821000000175

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.65153100321156

> <JCHEM_PKA_STRONGEST_BASIC>
6.4257469891571155

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
54.285399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-aminoacetyl)-2-[(1S)-cyclohex-2-en-1-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    5.4344   -1.1661   -0.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -0.0191    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -0.3548   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -1.5411   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.6501    0.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    0.3247    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -0.8506   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    1.3691    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    0.8462    0.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8596    0.2105   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -0.6432   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -1.0323   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -0.4477    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -0.1931    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -2.0161    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -1.2475   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.7964   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.4424    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.6349    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    2.1128   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    1.8361    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.6985    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    0.4661   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.0945   -2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -0.7063   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -2.1484   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    0.5064    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -1.1979    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.2008    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.1507    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  1
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  N   UNK     0       5.434  -1.166  -0.064  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.595  -0.019   0.127  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.159  -0.355  -0.009  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.856  -1.541  -0.263  0.00  0.00           O+0
HETATM    5  N   UNK     0       2.163   0.650   0.147  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.787   0.325   0.016  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.456  -0.851  -0.237  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.237   1.369   0.178  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.629   0.846   0.067  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.860   0.211  -1.249  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.835  -0.643  -1.465  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.780  -1.032  -0.399  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.472  -0.448   0.938  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.968  -0.193   1.111  0.00  0.00           C+0
HETATM   15  H   UNK     0       4.926  -2.016   0.267  0.00  0.00           H+0
HETATM   16  H   UNK     0       5.715  -1.248  -1.058  0.00  0.00           H+0
HETATM   17  H   UNK     0       4.815   0.796  -0.610  0.00  0.00           H+0
HETATM   18  H   UNK     0       4.786   0.442   1.140  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.463   1.635   0.360  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.080   2.113  -0.631  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.067   1.836   1.174  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.348   1.698   0.231  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.181   0.466  -2.085  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.959  -1.095  -2.490  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.816  -0.706  -0.727  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.876  -2.148  -0.363  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.017   0.506   1.108  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.721  -1.198   1.740  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.817   0.201   2.134  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.492  -1.151   0.911  0.00  0.00           H+0
CONECT    1    2   15   16                                                  
CONECT    2    1    3   17   18                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   19                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   20   21                                             
CONECT    9    8   10   14   22                                             
CONECT   10    9   11   23                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   25   26                                             
CONECT   13   12   14   27   28                                             
CONECT   14   13    9   29   30                                             
CONECT   15    1                                                            
CONECT   16    1                                                            
CONECT   17    2                                                            
CONECT   18    2                                                            
CONECT   19    5                                                            
CONECT   20    8                                                            
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   14                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

RDKit          3D

30 30  0  0  0  0  0  0  0  0999 V2000
    5.4344   -1.1661   -0.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -0.0191    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -0.3548   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -1.5411   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.6501    0.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868    0.3247    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -0.8506   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    1.3691    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    0.8462    0.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8596    0.2105   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -0.6432   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -1.0323   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -0.4477    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -0.1931    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -2.0161    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -1.2475   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.7964   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.4424    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.6349    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    2.1128   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    1.8361    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.6985    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    0.4661   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.0945   -2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -0.7063   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -2.1484   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    0.5064    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -1.1979    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.2008    2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.1507    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  1
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(2-Aminoacetyl)-2-(cyclohex-2-en-1-yl)ethanimidate	Generator

Chemical Formula

C₁₀H₁₆N₂O₂

Average Mass

196.2500 Da

Monoisotopic Mass

196.12118 Da

IUPAC Name

N-(2-aminoacetyl)-2-[(1S)-cyclohex-2-en-1-yl]acetamide

Traditional Name

N-(2-aminoacetyl)-2-[(1S)-cyclohex-2-en-1-yl]acetamide

CAS Registry Number

Not Available

SMILES

NCC(=O)NC(=O)CC1CCCC=C1

InChI Identifier

InChI=1S/C10H16N2O2/c11-7-10(14)12-9(13)6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7,11H2,(H,12,13,14)

InChI Key

VHMMMWQOFNHXOS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. H7667	NPAtlas	19711989

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
N-acylimine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.4	ALOGPS
logP	-0.026	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	6.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.19 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.29 m³·mol⁻¹	ChemAxon
Polarizability	21.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006867

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28286689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44254610

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheenpracha S, Zhang H, Mar AM, Foss AP, Foo SH, Lai NS, Jee JM, Seow HF, Ho CC, Chang LC: Yeast glycogen synthase kinase-3beta pathway inhibitors from an organic extract of Streptomyces sp. J Nat Prod. 2009 Aug;72(8):1520-3. doi: 10.1021/np900163f. [PubMed:19711989 ]

Showing NP-Card for 2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide (NP0008693)

MOL for NP0008693 (2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide)

3D MOL for NP0008693 (2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide)

3D SDF for NP0008693 (2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide)

3D-SDF for NP0008693 (2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide)

PDB for NP0008693 (2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide)

3D PDB for NP0008693 (2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide)

SMILES for NP0008693 (2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide)

INCHI for NP0008693 (2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide)

Structure for NP0008693 (2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide)

3D Structure for NP0008693 (2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide)