NP-MRD: Showing NP-Card for 3-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-n-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid (NP0214417)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 13:42:50 UTC

Updated at

2022-09-05 13:42:50 UTC

NP-MRD ID

NP0214417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-n-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid

Description

3-Hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-N-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. 3-Hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-N-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505282D          

 26 26  0  0  0  0            999 V2000
    0.8646   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    0.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -0.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -2.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    0.6553    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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    5.9214    1.7219   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    0.2681   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180    0.0383    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -0.6190   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -0.2905   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.6710    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -0.9956   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -0.6487    0.7817 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3846   -0.3057    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -0.3637   -1.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    0.0649    0.7288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    0.4082    0.0574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3679    1.8289    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    2.4165   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    3.8870    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771    1.7985    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -0.5887    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -0.9442    1.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -1.1695   -0.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0733   -0.8107   -1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -1.1860   -2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568   -1.8130    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268   -2.6025   -0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820   -1.8170    1.7231 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3019   -3.0922    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -1.6313    2.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    1.7939   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    2.1548   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    2.3269   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572   -0.0553   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171   -0.0527    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6695    0.8358    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935   -0.9308    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -0.5020   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -1.6711   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -1.8052   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    0.2338    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    0.1100    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    0.3057   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    2.4268   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    1.9302    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    2.4840   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143    4.3998   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    4.3179   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    3.8536    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    1.1465    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464    2.6367    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    1.3389   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    0.2470   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582   -1.4515   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -2.1465   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059   -1.7840   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -1.6601    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -1.9189    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -3.9335    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -3.4133    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -2.9277    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -2.5153    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 16  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
  8 24  1  0
 24 25  1  0
 24 26  1  0
 12 17  1  0
 17 18  2  0
 19 17  1  1
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 19  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 14 42  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 13 40  1  0
 13 41  1  0
 12 39  1  6
 11 38  1  0
  8 37  1  1
  7 36  1  0
  4 34  1  0
  4 35  1  0
  2 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
 24 54  1  1
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
M  END


  Mrv1533004241505282D          

 26 26  0  0  0  0            999 V2000
    0.8646   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    0.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -0.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -2.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    0.6553    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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(NC(=O)C(NC(=O)CC(C)C)C(C)O)C(=O)C1(CO)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N2O6/c1-10(2)6-13(16(24)18(8-21)9-26-18)19-17(25)15(12(5)22)20-14(23)7-11(3)4/h10-13,15,21-22H,6-9H2,1-5H3,(H,19,25)(H,20,23)

> <INCHI_KEY>
CEWYDURMTVVVNH-UHFFFAOYSA-N

> <FORMULA>
C18H32N2O6

> <MOLECULAR_WEIGHT>
372.462

> <EXACT_MASS>
372.226036758

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
38.958780057919434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-N-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}-2-(3-methylbutanamido)butanamide

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.3413063576666667

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.833490712981423

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197795378104878

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4073435611209528

> <JCHEM_POLAR_SURFACE_AREA>
128.26

> <JCHEM_REFRACTIVITY>
94.68889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}-2-(3-methylbutanamido)butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.614  -4.434   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.280  -3.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.053  -4.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.280  -2.124   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.614  -1.354   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.948  -2.124   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.281  -1.354   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.281   0.186   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.615  -2.124   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.949  -1.354   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.282  -2.124   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.282  -3.664   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.616  -1.354   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.950  -2.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.283  -1.354   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.950  -3.664   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.615  -3.664   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.949  -4.434   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.281  -4.434   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.614   0.186   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.948   0.956   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.280   0.956   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.807   2.403   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.183   3.583   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.710  -0.224   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.236   1.223   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   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    5   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25   26                                             
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-N-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidate	Generator

Chemical Formula

C₁₈H₃₂N₂O₆

Average Mass

372.4620 Da

Monoisotopic Mass

372.22604 Da

IUPAC Name

3-hydroxy-N-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}-2-(3-methylbutanamido)butanamide

Traditional Name

3-hydroxy-N-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}-2-(3-methylbutanamido)butanamide

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(NC(=O)CC(C)C)C(C)O)C(=O)C1(CO)CO1

InChI Identifier

InChI=1S/C18H32N2O6/c1-10(2)6-13(16(24)18(8-21)9-26-18)19-17(25)15(12(5)22)20-14(23)7-11(3)4/h10-13,15,21-22H,6-9H2,1-5H3,(H,19,25)(H,20,23)

InChI Key

CEWYDURMTVVVNH-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, 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 beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy ketones

Alternative Parents

Substituents

Beta-hydroxy ketone
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Oxirane
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organic oxide
Organic nitrogen compound
Alcohol
Organonitrogen compound
Hydrocarbon derivative
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	0.13	ALOGPS
logP	0.34	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.26 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	94.69 m³·mol⁻¹	ChemAxon
Polarizability	38.96 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77908639

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-n-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid (NP0214417)

MOL for NP0214417 (3-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-n-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid)

3D MOL for NP0214417 (3-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-n-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid)

3D SDF for NP0214417 (3-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-n-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid)

3D-SDF for NP0214417 (3-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-n-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid)

PDB for NP0214417 (3-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-n-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid)

3D PDB for NP0214417 (3-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-n-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid)

SMILES for NP0214417 (3-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-n-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid)

INCHI for NP0214417 (3-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-n-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid)

Structure for NP0214417 (3-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-n-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid)

3D Structure for NP0214417 (3-hydroxy-2-[(1-hydroxy-3-methylbutylidene)amino]-n-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}butanimidic acid)