NP-MRD: Showing NP-Card for (2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid (NP0240905)

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Record Information

Version

2.0

Created at

2022-09-07 00:50:22 UTC

Updated at

2022-09-07 00:50:22 UTC

NP-MRD ID

NP0240905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid

Description

Subenniatin B belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. (2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid is found in Fusarium tricinctum. Based on a literature review very few articles have been published on Subenniatin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202502D          

 32 31  0  0  1  0            999 V2000
   11.1888    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 12 13  1  0  0  0  0
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 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
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  5 24  1  6  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

     RDKit          3D

 74 73  0  0  0  0  0  0  0  0999 V2000
   -2.3917   -0.4150    3.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -0.9782    2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6614    2.9068    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -2.2716    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -3.4163   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -2.3278    1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833   -1.3791   -1.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   -2.6000   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -0.2700   -1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.4116   -2.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    1.0576   -1.8913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0000    1.2071   -0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723    2.1634   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8106    2.2972   -2.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8487   -0.7721   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1978    2.3107    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    3.1146   -2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    0.9912    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -0.1384    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    1.3963    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992    1.0356   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    3.4701    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2336    2.5995    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    3.5661    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -2.3502   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END


  Mrv1652309072202502D          

 32 31  0  0  1  0            999 V2000
   11.1888    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0240905

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H42N2O7/c1-11-15(8)17(25(10)20(27)18(26)13(4)5)23(31)32-19(14(6)7)21(28)24(9)16(12(2)3)22(29)30/h12-19,26H,11H2,1-10H3,(H,29,30)/t15?,16-,17+,18+,19+/m0/s1

> <INCHI_KEY>
VDOZOEVUMVAFKG-LHSROCTLSA-N

> <FORMULA>
C23H42N2O7

> <MOLECULAR_WEIGHT>
458.596

> <EXACT_MASS>
458.2992017

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
49.179856311156534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-{[(2R)-2-[(2R)-2-hydroxy-N,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-N,3-dimethylbutanamido]-3-methylbutanoic acid

> <JCHEM_LOGP>
3.0896757756666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.944049138127383

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7318400910174527

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6980728100572744

> <JCHEM_POLAR_SURFACE_AREA>
124.45

> <JCHEM_REFRACTIVITY>
119.15899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-{[(2R)-2-[(2R)-2-hydroxy-N,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-N,3-dimethylbutanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      20.886   2.818   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.886   4.358   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.552   5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.218   4.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.218   8.978   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.885   6.668   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.217   5.128   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      12.884   7.438   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      12.884   8.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.883   6.668   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.216   8.978   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.550   5.128   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.884   4.358   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.216   4.358   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.551   8.978   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.217   9.748   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.885   9.748   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      20.886   7.438   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      20.886   8.978   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      22.219   5.128   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.553   8.978   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.887   5.128   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   24                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    9   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    5   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₂N₂O₇

Average Mass

458.5960 Da

Monoisotopic Mass

458.29920 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)[C@@H](N(C)C(=O)[C@H](O)C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(O)=O

InChI Identifier

InChI=1S/C23H42N2O7/c1-11-15(8)17(25(10)20(27)18(26)13(4)5)23(31)32-19(14(6)7)21(28)24(9)16(12(2)3)22(29)30/h12-19,26H,11H2,1-10H3,(H,29,30)/t15?,16-,17+,18+,19+/m0/s1

InChI Key

VDOZOEVUMVAFKG-LHSROCTLSA-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
Fusarium tricinctum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
Isoleucine or derivatives
Valine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid ester
Alpha-amino acid or derivatives
Methyl-branched fatty acid
Hydroxy fatty acid
Fatty acid ester
Branched fatty acid
Fatty acyl
N-acyl-amine
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

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

78437658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586336

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid (NP0240905)

MOL for NP0240905 ((2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid)

3D MOL for NP0240905 ((2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid)

3D SDF for NP0240905 ((2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid)

3D-SDF for NP0240905 ((2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid)

PDB for NP0240905 ((2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid)

3D PDB for NP0240905 ((2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid)

SMILES for NP0240905 ((2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid)

INCHI for NP0240905 ((2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid)

Structure for NP0240905 ((2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid)

3D Structure for NP0240905 ((2s)-2-[(2r)-2-{[(2r)-2-[(2r)-2-hydroxy-n,3-dimethylbutanamido]-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido]-3-methylbutanoic acid)