NP-MRD: Showing NP-Card for n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid (NP0148424)

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Record Information

Version

2.0

Created at

2022-09-02 04:10:23 UTC

Updated at

2022-09-02 04:10:23 UTC

NP-MRD ID

NP0148424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid

Description

N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-[(2R,3S)-2-methyl-3-[(2S)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid is found in Curvularia geniculata. Based on a literature review very few articles have been published on N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-[(2R,3S)-2-methyl-3-[(2S)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.7476   -0.9831   -2.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744   -0.4885   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584   -1.1463   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924   -1.9642   -1.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237   -0.8040    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397   -1.5562    0.4741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8954   -1.4250    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -1.2833   -0.7198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4078   -1.2291   -0.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -0.0757   -1.0421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0062    0.2715   -2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    1.0954   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    1.6324    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    1.2077    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.1070   -0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    1.8117    0.6506 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    1.5303    0.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4072    1.2404   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    2.3919   -1.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    0.6151    1.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7291    1.0733    3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -0.8219    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.5184    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449   -1.0393   -3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5102   -0.2002   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888   -1.9141   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7247   -0.7237   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579    0.6205   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    0.2952    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649   -1.0338    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -2.6597    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -0.3715    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -1.8367    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -2.0486    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -1.9421   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    1.1664   -2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -0.6083   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    0.4897   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    1.6080    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    2.5296    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    0.1286   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    2.5480    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    0.4122   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296    1.2300   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    3.1609   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    0.7320    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.5278    3.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    0.7561    3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    2.1483    3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -1.4072    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -1.0234    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -2.5546    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -1.7426   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -1.0402   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 20  1  0
 20 21  1  0
 20 17  1  0
 17 18  1  0
 18 19  1  0
 17 16  1  0
 16 14  2  0
 14 15  1  0
 14 13  1  0
 13 12  2  0
 10 12  1  1
 10 11  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
  8 10  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 22 50  1  0
 22 51  1  0
 20 46  1  1
 21 47  1  0
 21 48  1  0
 21 49  1  0
 17 42  1  1
 18 43  1  0
 18 44  1  0
 19 45  1  0
 15 41  1  0
 13 40  1  0
 12 39  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
  8 35  1  6
  6 31  1  6
  7 32  1  0
  7 33  1  0
  7 34  1  0
  5 29  1  0
  5 30  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END


  Mrv1652309022206102D          

 23 23  0  0  1  0            999 V2000
   -2.8764    7.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    7.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    6.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    6.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    5.6545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9836    4.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081    6.4022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1800    7.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    6.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1997    7.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    6.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    5.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    5.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    4.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    3.9879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7111    3.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    2.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.4004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4256    5.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    4.4004    0.0000 C   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  1  1  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  4  0  0  0
 14 16  2  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148424

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO4/c1-6-12(3)15(11-20)19-16(22)8-9-18(5)17(23-18)13(4)10-14(21)7-2/h8-9,12-13,15,17,20H,6-7,10-11H2,1-5H3,(H,19,22)/t12-,13-,15+,17-,18+/m0/s1

> <INCHI_KEY>
RDWBIAZAAVLQEC-VZKYEUNXSA-N

> <FORMULA>
C18H31NO4

> <MOLECULAR_WEIGHT>
325.449

> <EXACT_MASS>
325.225308482

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21972239646121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-[(2R,3S)-2-methyl-3-[(2S)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.204189422999998

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.088294510260617

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.405508309894155

> <JCHEM_PKA_STRONGEST_BASIC>
4.14953407811649

> <JCHEM_POLAR_SURFACE_AREA>
82.42

> <JCHEM_REFRACTIVITY>
91.2373

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-[(2R,3S)-2-methyl-3-[(2S)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.369  14.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.486  13.078   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.137  11.682   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.671  11.548   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.253  10.421   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.719  10.555   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.836   9.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.068  11.951   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.203  13.485   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.807  12.834   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.373  13.824   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.527  12.064   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.527  10.524   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.860   9.754   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.194  10.524   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.860   8.214   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.194   7.444   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.194   5.904   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.860   5.134   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.528   8.214   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.528   9.754   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.861   7.444   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.195   8.214   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   10                                                       
CONECT   10    9    8   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
N-[(2S,3S)-1-Hydroxy-3-methylpentan-2-yl]-3-[(2R,3S)-2-methyl-3-[(2S)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidate	Generator

Chemical Formula

C₁₈H₃₁NO₄

Average Mass

325.4490 Da

Monoisotopic Mass

325.22531 Da

IUPAC Name

N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-[(2R,3S)-2-methyl-3-[(2S)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid

Traditional Name

N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-[(2R,3S)-2-methyl-3-[(2S)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H31NO4/c1-6-12(3)15(11-20)19-16(22)8-9-18(5)17(23-18)13(4)10-14(21)7-2/h8-9,12-13,15,17,20H,6-7,10-11H2,1-5H3,(H,19,22)/t12-,13-,15+,17-,18+/m0/s1

InChI Key

RDWBIAZAAVLQEC-VZKYEUNXSA-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

Species Name	Source	Reference
Curvularia geniculata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Secondary carboxylic acid amides

Alternative Parents

Substituents

Secondary carboxylic acid amide
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	2.64	ALOGPS
logP	3.2	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.41	ChemAxon
pKa (Strongest Basic)	4.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.42 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	91.24 m³·mol⁻¹	ChemAxon
Polarizability	37.22 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

162988594

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid (NP0148424)

MOL for NP0148424 (n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid)

3D MOL for NP0148424 (n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid)

3D SDF for NP0148424 (n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid)

3D-SDF for NP0148424 (n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid)

PDB for NP0148424 (n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid)

3D PDB for NP0148424 (n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid)

SMILES for NP0148424 (n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid)

INCHI for NP0148424 (n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid)

Structure for NP0148424 (n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid)

3D Structure for NP0148424 (n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]-3-[(2r,3s)-2-methyl-3-[(2s)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enimidic acid)