NP-MRD: Showing NP-Card for 2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid (NP0221503)

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Record Information

Version

2.0

Created at

2022-09-05 23:06:00 UTC

Updated at

2022-09-05 23:06:01 UTC

NP-MRD ID

NP0221503

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid

Description

2-(2-{2-[N,3-dimethyl-2-(N-methyl-3-oxooct-7-ynamido)butanamido]-N,3-dimethylbutanamido}-N,3-dimethylbutanamido)-3-methylbutanimidic acid belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid is found in Lyngbya sordida. 2-(2-{2-[N,3-dimethyl-2-(N-methyl-3-oxooct-7-ynamido)butanamido]-N,3-dimethylbutanamido}-N,3-dimethylbutanamido)-3-methylbutanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505152D          

 43 42  0  0  0  0            999 V2000
   14.7843  -13.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317  -13.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9481  -14.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3628  -12.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102  -13.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5265  -14.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9412  -12.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0248  -12.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1050  -13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524  -14.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739  -14.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196  -12.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6032  -11.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004241505152D          

 43 42  0  0  0  0            999 V2000
   14.7843  -13.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317  -13.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9481  -14.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3628  -12.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102  -13.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5265  -14.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9412  -12.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0248  -12.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1886  -13.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1050  -13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524  -14.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739  -14.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196  -12.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6032  -11.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7670  -13.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6834  -13.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0980  -12.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1816  -11.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127  -11.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9342  -11.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454  -12.8702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2618  -13.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764  -12.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601  -11.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238  -12.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8402  -13.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0876  -13.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092  -14.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549  -12.2426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385  -11.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022  -12.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186  -13.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333  -12.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807  -12.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970  -13.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117  -11.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591  -12.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901  -11.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849  -12.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4464  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7774  -11.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1990  -11.8080    0.0000 N   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
  5  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
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  3  0  0  0  0
  4 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)CC(=O)CCCC#C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H55N5O6/c1-14-15-16-17-23(38)18-24(39)34(10)26(20(4)5)30(41)36(12)28(22(8)9)32(43)37(13)27(21(6)7)31(42)35(11)25(19(2)3)29(33)40/h1,19-22,25-28H,15-18H2,2-13H3,(H2,33,40)

> <INCHI_KEY>
AGFCKPZYFBZCBZ-UHFFFAOYSA-N

> <FORMULA>
C32H55N5O6

> <MOLECULAR_WEIGHT>
605.821

> <EXACT_MASS>
605.415234511

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
66.78442254933776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{[1-({1-[(1-carbamoyl-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}(methyl)carbamoyl)-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl)-N-methyl-3-oxooct-7-ynamide

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.7172618776666653

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.917430562994756

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.164445716235262

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4455034747840823

> <JCHEM_POLAR_SURFACE_AREA>
141.4

> <JCHEM_REFRACTIVITY>
166.0114

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{[1-({1-[(1-carbamoyl-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}(methyl)carbamoyl)-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl)-N-methyl-3-oxooct-7-ynamide

> <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      27.597 -24.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.193 -25.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.036 -26.638   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.944 -24.205   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      23.539 -24.835   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      23.383 -26.368   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.290 -23.934   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      22.446 -22.402   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      20.885 -24.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.729 -26.097   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.324 -26.728   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.978 -26.998   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      19.637 -23.664   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      19.793 -22.132   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.232 -24.295   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.076 -25.827   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.983 -23.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.139 -21.861   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.890 -20.960   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.544 -21.231   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      15.578 -24.024   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      15.422 -25.556   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.329 -23.123   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.485 -21.591   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.924 -23.754   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.768 -25.286   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.364 -25.917   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.017 -26.187   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      11.676 -22.853   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.832 -21.321   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.271 -23.484   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.115 -25.016   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.022 -22.582   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.617 -23.213   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.461 -24.745   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.368 -22.312   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.964 -22.943   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.715 -22.042   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.310 -22.673   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.905 -23.303   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.100 -22.673   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      23.851 -21.771   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      26.505 -22.042   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   41                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41    4   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Value	Source
2-(2-{2-[N,3-dimethyl-2-(N-methyl-3-oxooct-7-ynamido)butanamido]-N,3-dimethylbutanamido}-N,3-dimethylbutanamido)-3-methylbutanimidate	Generator

Chemical Formula

C₃₂H₅₅N₅O₆

Average Mass

605.8210 Da

Monoisotopic Mass

605.41523 Da

IUPAC Name

N-(1-{[1-({1-[(1-carbamoyl-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}(methyl)carbamoyl)-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl)-N-methyl-3-oxooct-7-ynamide

Traditional Name

N-(1-{[1-({1-[(1-carbamoyl-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl}(methyl)carbamoyl)-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl)-N-methyl-3-oxooct-7-ynamide

CAS Registry Number

Not Available

SMILES

CC(C)C(N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)CC(=O)CCCC#C)C(N)=O

InChI Identifier

InChI=1S/C32H55N5O6/c1-14-15-16-17-23(38)18-24(39)34(10)26(20(4)5)30(41)36(12)28(22(8)9)32(43)37(13)27(21(6)7)31(42)35(11)25(19(2)3)29(33)40/h1,19-22,25-28H,15-18H2,2-13H3,(H2,33,40)

InChI Key

AGFCKPZYFBZCBZ-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

Species Name	Source	Reference
Lyngbya sordida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
N-acyl-amine
1,3-dicarbonyl compound
Tertiary carboxylic acid amide
Carboxamide group
Ketone
Acetylide
Carboximidic acid derivative
Carboximidic acid
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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
logP	3.23	ALOGPS
logP	2.72	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.16	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	141.4 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	166.01 m³·mol⁻¹	ChemAxon
Polarizability	66.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

74342504

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid (NP0221503)

MOL for NP0221503 (2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid)

3D MOL for NP0221503 (2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid)

3D SDF for NP0221503 (2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid)

3D-SDF for NP0221503 (2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid)

PDB for NP0221503 (2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid)

3D PDB for NP0221503 (2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid)

SMILES for NP0221503 (2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid)

INCHI for NP0221503 (2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid)

Structure for NP0221503 (2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid)

3D Structure for NP0221503 (2-(2-{2-[n,3-dimethyl-2-(n-methyl-3-oxooct-7-ynamido)butanamido]-n,3-dimethylbutanamido}-n,3-dimethylbutanamido)-3-methylbutanimidic acid)