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Showing NP-Card for (2s)-6-amino-2-(dimethylamino)-2-methylhexanoic acid (NP0328864)

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Record Information
Version2.0
Created at2022-09-12 12:42:47 UTC
Updated at2022-09-12 12:42:47 UTC
NP-MRD IDNP0328864
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-6-amino-2-(dimethylamino)-2-methylhexanoic acid
DescriptionSCHEMBL181191 belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom. (2s)-6-amino-2-(dimethylamino)-2-methylhexanoic acid is found in Homo sapiens and Mus musculus. Based on a literature review very few articles have been published on SCHEMBL181191.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0328864 ((2s)-6-amino-2-(dimethylamino)-2-methylhexanoic acid)


  Mrv1652309122214422D          

 13 12  0  0  1  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
  4  2  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
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3D MOL for NP0328864 ((2s)-6-amino-2-(dimethylamino)-2-methylhexanoic acid)

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3D SDF for NP0328864 ((2s)-6-amino-2-(dimethylamino)-2-methylhexanoic acid)

  Mrv1652309122214422D          

 13 12  0  0  1  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
  4  2  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)[C@@](C)(CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N2O2/c1-9(8(12)13,11(2)3)6-4-5-7-10/h4-7,10H2,1-3H3,(H,12,13)/t9-/m0/s1

> <INCHI_KEY>
YOZNFSJEWZFKCV-VIFPVBQESA-N

> <FORMULA>
C9H20N2O2

> <MOLECULAR_WEIGHT>
188.271

> <EXACT_MASS>
188.152477892

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.45217529251189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-(dimethylamino)-2-methylhexanoic acid

> <JCHEM_LOGP>
-2.3157432782665888

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.133959404184694

> <JCHEM_PKA_STRONGEST_BASIC>
10.666129549290158

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
52.5921

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-(dimethylamino)-2-methylhexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0328864 ((2s)-6-amino-2-(dimethylamino)-2-methylhexanoic acid)
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PDB for NP0328864 ((2s)-6-amino-2-(dimethylamino)-2-methylhexanoic acid)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.976  -2.104   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.976  -3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.311  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.978  -0.564   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   11                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0328864 ((2s)-6-amino-2-(dimethylamino)-2-methylhexanoic acid)
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SMILES for NP0328864 ((2s)-6-amino-2-(dimethylamino)-2-methylhexanoic acid)
CN(C)[C@@](C)(CCCCN)C(O)=O
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INCHI for NP0328864 ((2s)-6-amino-2-(dimethylamino)-2-methylhexanoic acid)
InChI=1S/C9H20N2O2/c1-9(8(12)13,11(2)3)6-4-5-7-10/h4-7,10H2,1-3H3,(H,12,13)/t9-/m0/s1
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SynonymsNot Available
Chemical FormulaC9H20N2O2
Average Mass188.2710 Da
Monoisotopic Mass188.15248 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CN(C)[C@@](C)(CCCCN)C(O)=O
InChI Identifier
InChI=1S/C9H20N2O2/c1-9(8(12)13,11(2)3)6-4-5-7-10/h4-7,10H2,1-3H3,(H,12,13)/t9-/m0/s1
InChI KeyYOZNFSJEWZFKCV-VIFPVBQESA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Homo sapiensLOTUS Database
Mus musculusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentD-alpha-amino acids  
Alternative Parents
Substituents
  • D-alpha-amino acid
    • 

  • Medium-chain fatty acid
    • 

  • Amino fatty acid
    • 

  • Branched fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Tertiary amine
    • 

  • Tertiary aliphatic amine
    • 

  • Amino acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Amine
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24769979  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22815233  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]