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Showing NP-Card for (2s)-2-amino-4-methylidenehexanoic acid (NP0273029)

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Record Information
Version2.0
Created at2022-09-08 19:55:09 UTC
Updated at2022-09-08 19:55:10 UTC
NP-MRD IDNP0273029
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-2-amino-4-methylidenehexanoic acid
DescriptionAKOS006349245 belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. (2s)-2-amino-4-methylidenehexanoic acid is found in Plakortis simplex. Based on a literature review very few articles have been published on AKOS006349245.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0273029 ((2s)-2-amino-4-methylidenehexanoic acid)


  Mrv1652309082221552D          

 10  9  0  0  1  0            999 V2000
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0273029 ((2s)-2-amino-4-methylidenehexanoic acid)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2725   -2.2802    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -1.0703    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -0.3758   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.9415   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -0.4306    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -0.0898   -0.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0990    0.8280   -1.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    0.4991    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.1415    1.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    1.7497    0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -2.7836    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -2.8220    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -0.1778   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -0.9701   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    1.5406   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    1.4792    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769    0.7273    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609   -1.0951    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    0.5033    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537   -1.0117   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    1.7754   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    0.5795   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.6252    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8 10  1  0
  8  9  2  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  3 13  1  0
  3 14  1  0
  1 11  1  0
  1 12  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  6
  7 21  1  0
  7 22  1  0
 10 23  1  0
M  END
Download

3D SDF for NP0273029 ((2s)-2-amino-4-methylidenehexanoic acid)


  Mrv1652309082221552D          

 10  9  0  0  1  0            999 V2000
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273029

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO2/c1-3-5(2)4-6(8)7(9)10/h6H,2-4,8H2,1H3,(H,9,10)/t6-/m0/s1

> <INCHI_KEY>
NOPOVNWVHYQBOB-LURJTMIESA-N

> <FORMULA>
C7H13NO2

> <MOLECULAR_WEIGHT>
143.186

> <EXACT_MASS>
143.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.469952124023877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-methylidenehexanoic acid

> <JCHEM_LOGP>
-1.4891771164808292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7577929338120173

> <JCHEM_PKA_STRONGEST_BASIC>
9.474113852785687

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
38.549400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-methylidenehexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0273029 ((2s)-2-amino-4-methylidenehexanoic acid)

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PDB for NP0273029 ((2s)-2-amino-4-methylidenehexanoic acid)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0273029 ((2s)-2-amino-4-methylidenehexanoic acid)
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SMILES for NP0273029 ((2s)-2-amino-4-methylidenehexanoic acid)
CCC(=C)C[C@H](N)C(O)=O
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INCHI for NP0273029 ((2s)-2-amino-4-methylidenehexanoic acid)
InChI=1S/C7H13NO2/c1-3-5(2)4-6(8)7(9)10/h6H,2-4,8H2,1H3,(H,9,10)/t6-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H13NO2
Average Mass143.1860 Da
Monoisotopic Mass143.09463 Da
IUPAC Name(2S)-2-amino-4-methylidenehexanoic acid
Traditional Name(2S)-2-amino-4-methylidenehexanoic acid
CAS Registry NumberNot Available
SMILES
CCC(=C)C[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C7H13NO2/c1-3-5(2)4-6(8)7(9)10/h6H,2-4,8H2,1H3,(H,9,10)/t6-/m0/s1
InChI KeyNOPOVNWVHYQBOB-LURJTMIESA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Plakortis simplexLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentL-alpha-amino acids  
Alternative Parents
Substituents
  • L-alpha-amino acid
    • 

  • Medium-chain fatty acid
    • 

  • Amino fatty acid
    • 

  • Branched fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organopnictogen compound
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP-1.5ChemAxon
pKa (Strongest Acidic)2.76ChemAxon
pKa (Strongest Basic)9.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.55 m³·mol⁻¹ChemAxon
Polarizability15.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID557443  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound642226  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]