NP-MRD: Showing NP-Card for n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-c-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid (NP0193374)

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Record Information

Version

2.0

Created at

2022-09-04 10:47:26 UTC

Updated at

2022-09-04 10:47:26 UTC

NP-MRD ID

NP0193374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-c-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid

Description

N-[(1S)-2-hydroxy-1-{[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-[(1S)-2-hydroxy-1-{[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212472D          

 29 29  0  0  1  0            999 V2000
   -5.9395   -5.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -5.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -4.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106   -5.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -5.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -5.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -5.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -5.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -5.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -4.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -5.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -5.1748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4907   -4.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -3.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -5.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -6.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -5.1748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -5.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6341   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -6.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -5.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -5.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -4.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1611   -4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -3.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -3.5745    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  4  0  0  0
  9 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  1  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END

     RDKit          3D

 67 67  0  0  0  0  0  0  0  0999 V2000
   -6.5981   -0.4002   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9876   -0.3640    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1377    0.6255    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223    0.1727    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079   -0.6837    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -0.2085    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    1.1673    1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    1.6540    2.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    0.8146    2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    1.0991    2.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -0.0657    1.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -1.0011    0.7737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3024   -2.2408    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -2.0043   -0.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -0.3576   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.4077   -1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -0.4698    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    0.2077   -0.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1772    1.2495   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112    2.0839   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128    3.0509    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    2.9938   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276   -0.6224   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410   -0.1134   -2.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -1.9578   -1.4708 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5789   -2.8063   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -2.8234   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187   -2.7464   -2.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891   -2.0380   -1.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345    0.2879   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4286   -0.0362   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479   -1.4152   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2699   -1.3709    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6077    0.4330    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7330    1.6547    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8750    0.4673   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836    1.2225    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644    0.2084    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903   -0.8111    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660   -1.6894    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -0.9656    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -0.2561    3.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    1.1354    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    1.8935    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    1.6047    3.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5551    0.7189    3.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -1.3731    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -2.8962   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -2.7671    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232   -1.7865   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419   -0.1125   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    0.8231   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    0.7314    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.9420    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597    1.5005   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.4192   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    3.9263    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    2.5749    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    4.0024   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    2.5584   -2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615    3.0148   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -2.4654    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403   -3.8475   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -3.4924    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -2.3091   -3.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -3.8399   -2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 25  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
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  3 35  1  0
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 22 60  1  0
 22 61  1  0
 22 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
M  END


  Mrv1652309042212472D          

 29 29  0  0  1  0            999 V2000
   -5.9395   -5.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -5.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -4.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106   -5.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -5.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -5.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -5.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -5.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -5.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -4.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -5.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -5.1748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4907   -4.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -3.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -5.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -6.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -5.1748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -5.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6341   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -6.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -5.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -5.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -4.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1611   -4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -3.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -3.5745    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  4  0  0  0
  9 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  1  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N2O6/c1-14(2)8-6-5-7-9-18(26)22-17(11-24)20(28)23-16(10-15(3)4)19(27)21(12-25)13-29-21/h14-17,24-25H,5-13H2,1-4H3,(H,22,26)(H,23,28)/t16-,17-,21+/m0/s1

> <INCHI_KEY>
DXOXZURUMIOSAK-XGHQBKJUSA-N

> <FORMULA>
C21H38N2O6

> <MOLECULAR_WEIGHT>
414.543

> <EXACT_MASS>
414.272986952

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.18432028037822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-2-hydroxy-1-{[(2S)-1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid

> <JCHEM_LOGP>
3.3422142469999985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.004899489353447

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6580751007419616

> <JCHEM_PKA_STRONGEST_BASIC>
1.7387028812575505

> <JCHEM_POLAR_SURFACE_AREA>
135.24

> <JCHEM_REFRACTIVITY>
109.71749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-2-hydroxy-1-{[(2S)-1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.087 -10.430   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.753  -9.660   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.753  -8.120   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.420 -10.430   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.086  -9.660   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.752 -10.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.419  -9.660   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.085 -10.430   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.751  -9.660   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.751  -8.120   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.418 -10.430   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.916  -9.660   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.916  -8.120   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.250  -7.350   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.250 -10.430   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.250 -11.970   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       3.583  -9.660   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.917 -10.430   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.917 -11.970   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.251 -12.740   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.584 -11.970   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.251 -14.280   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.251  -9.660   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.584 -10.430   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.251  -8.120   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.767  -7.852   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.294  -6.405   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.734  -7.852   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.724  -6.672   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28   29                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Value	Source
N-[(1S)-2-Hydroxy-1-{[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidate	Generator

Chemical Formula

C₂₁H₃₈N₂O₆

Average Mass

414.5430 Da

Monoisotopic Mass

414.27299 Da

IUPAC Name

N-[(1S)-2-hydroxy-1-{[(2S)-1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid

Traditional Name

N-[(1S)-2-hydroxy-1-{[(2S)-1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1

InChI Identifier

InChI=1S/C21H38N2O6/c1-14(2)8-6-5-7-9-18(26)22-17(11-24)20(28)23-16(10-15(3)4)19(27)21(12-25)13-29-21/h14-17,24-25H,5-13H2,1-4H3,(H,22,26)(H,23,28)/t16-,17-,21+/m0/s1

InChI Key

DXOXZURUMIOSAK-XGHQBKJUSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Beta-hydroxy ketone
Fatty amide
N-acyl-amine
Fatty acyl
Secondary carboxylic acid amide
Carboxamide group
Ketone
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Organic oxide
Aldehyde
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.34	ChemAxon
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	1.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.24 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	109.72 m³·mol⁻¹	ChemAxon
Polarizability	45.18 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9433524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11258498

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-c-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid (NP0193374)

MOL for NP0193374 (n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-c-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid)

3D MOL for NP0193374 (n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-c-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid)

3D SDF for NP0193374 (n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-c-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid)

3D-SDF for NP0193374 (n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-c-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid)

PDB for NP0193374 (n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-c-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid)

3D PDB for NP0193374 (n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-c-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid)

SMILES for NP0193374 (n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-c-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid)

INCHI for NP0193374 (n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-c-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid)

Structure for NP0193374 (n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-c-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid)

3D Structure for NP0193374 (n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]-c-hydroxycarbonimidoyl}ethyl]-7-methyloctanimidic acid)