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Showing NP-Card for Valproylglycine (NP0339189)

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Record Information
Version2.0
Created at2024-09-11 20:17:23 UTC
Updated at2024-09-11 20:17:24 UTC
NP-MRD IDNP0339189
Secondary Accession NumbersNone
Natural Product Identification
Common NameValproylglycine
DescriptionValproylglycine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Valproylglycine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339189 (Valproylglycine)


  Mrv0541 02251208172D          

 14 13  0  0  0  0            999 V2000
   10.5388  -11.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388  -12.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243  -12.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243  -13.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098  -14.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098  -14.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953  -15.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388  -14.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388  -14.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822  -13.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822  -12.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967  -14.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533  -13.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678  -14.0734    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
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
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3D MOL for NP0339189 (Valproylglycine)

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3D SDF for NP0339189 (Valproylglycine)

  Mrv0541 02251208172D          

 14 13  0  0  0  0            999 V2000
   10.5388  -11.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388  -12.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243  -12.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243  -13.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098  -14.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098  -14.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953  -15.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388  -14.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388  -14.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822  -13.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822  -12.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967  -14.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533  -13.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678  -14.0734    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
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(CCC)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO3/c1-3-5-8(6-4-2)10(14)11-7-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)

> <INCHI_KEY>
QBKXUUNBNHZZPK-UHFFFAOYSA-N

> <FORMULA>
C10H19NO3

> <MOLECULAR_WEIGHT>
201.2628

> <EXACT_MASS>
201.136493479

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.340579141619905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-propylpentanamido)acetic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.6931678313333332

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.066206063417628

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3839024024178315

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24291664998014262

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
53.052600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-propylpentanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339189 (Valproylglycine)
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PDB for NP0339189 (Valproylglycine)
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      19.672 -21.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.672 -23.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.339 -23.960   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.339 -25.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.005 -26.270   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.005 -27.811   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.671 -28.581   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.672 -26.270   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      19.672 -27.811   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      23.673 -25.500   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      23.673 -23.960   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      25.007 -26.270   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      21.006 -25.500   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      22.340 -26.270   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   13                                                  
CONECT    9    8                                                            
CONECT   10   11   12   14                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   14    8                                                       
CONECT   14   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0339189 (Valproylglycine)
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SMILES for NP0339189 (Valproylglycine)
CCCC(CCC)C(=O)NCC(O)=O
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INCHI for NP0339189 (Valproylglycine)
InChI=1S/C10H19NO3/c1-3-5-8(6-4-2)10(14)11-7-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)
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Synonyms
ValueSource
2-(2-Propylpentanoylamino)acetic acidHMDB
2-[(1-Hydroxy-2-propylpentylidene)amino]acetateGenerator
Chemical FormulaC10H19NO3
Average Mass201.2628 Da
Monoisotopic Mass201.13649 Da
IUPAC Name2-(2-propylpentanamido)acetic acid
Traditional Name(2-propylpentanamido)acetic acid
CAS Registry NumberNot Available
SMILES
CCCC(CCC)C(=O)NCC(O)=O
InChI Identifier
InChI=1S/C10H19NO3/c1-3-5-8(6-4-2)10(14)11-7-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)
InChI KeyQBKXUUNBNHZZPK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-acyl-alpha amino acids  
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
    • 

  • Fatty amide
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carbonyl group
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.79ALOGPS
logP1.69ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)4.38ChemAxon
pKa (Strongest Basic)-0.24ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.05 m³·mol⁻¹ChemAxon
Polarizability22.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013116  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029292  
KNApSAcK IDNot Available
Chemspider ID158232  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound181919  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available