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Showing NP-Card for (3S,5S)-3,5-Diaminohexanoate (NP0091924)

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Record Information
Version2.0
Created at2022-05-11 18:52:11 UTC
Updated at2022-05-11 18:52:11 UTC
NP-MRD IDNP0091924
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3S,5S)-3,5-Diaminohexanoate
Description(3S,5S)-3,5-Diaminohexanoate, also known as L-erythro-3,5-diaminohexanoate or (3S,5S)-3,5-diaminocaproic acid, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom (3S,5S)-3,5-Diaminohexanoate is a very strong basic compound (based on its pKa) (3S,5S)-3,5-Diaminohexanoate exists in all living organisms, ranging from bacteria to humans. A chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 5-positions and (S,S)-configuration.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0091924 ((3S,5S)-3,5-Diaminohexanoate)


  Mrv0541 02241203392D          

 10  9  0  0  1  0            999 V2000
   17.6359  -10.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8733   -9.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1107   -8.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4608  -10.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6983   -9.4408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6983   -8.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8733  -10.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1107  -10.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1107   -7.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8733   -8.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
Download

3D MOL for NP0091924 ((3S,5S)-3,5-Diaminohexanoate)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.9966   -0.0120    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    0.6672    0.5277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7592    1.3101   -0.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -0.4123    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    0.0903    0.3427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8781    0.6798   -0.9930 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -1.1624    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708   -0.8979    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -1.8415   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    0.3843   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -0.6628    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    0.7317    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   -0.6675   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968    1.4116    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    1.5904   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    2.1757   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003   -1.2211   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -0.8809    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    0.8237    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    0.3710   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    0.1696   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.8107    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -1.7476   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    0.9116    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  1
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  1
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
M  END
Download

3D SDF for NP0091924 ((3S,5S)-3,5-Diaminohexanoate)


  Mrv0541 02241203392D          

 10  9  0  0  1  0            999 V2000
   17.6359  -10.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8733   -9.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1107   -8.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4608  -10.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6983   -9.4408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6983   -8.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8733  -10.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1107  -10.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1107   -7.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8733   -8.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0091924

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1

> <INCHI_KEY>
NGDLSXMSQYUVSJ-WHFBIAKZSA-N

> <FORMULA>
C6H14N2O2

> <MOLECULAR_WEIGHT>
146.1876

> <EXACT_MASS>
146.105527702

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.576979154372966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5S)-3,5-diaminohexanoic acid

> <ALOGPS_LOGP>
-3.53

> <JCHEM_LOGP>
-3.5349171218929025

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.248886209739101

> <JCHEM_PKA_STRONGEST_BASIC>
10.749562037886385

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
37.607

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-erythro-3,5-diaminohexanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0091924 ((3S,5S)-3,5-Diaminohexanoate)

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PDB for NP0091924 ((3S,5S)-3,5-Diaminohexanoate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      32.920 -18.957   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.230 -17.623   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.540 -16.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.460 -18.957   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.770 -17.623   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.770 -14.956   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      35.230 -20.290   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      37.540 -18.957   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      37.540 -13.622   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      35.230 -14.956   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4    5                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    7                                                  
CONECT    5    2    3    8                                                  
CONECT    6    3    9   10                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0091924 ((3S,5S)-3,5-Diaminohexanoate)
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SMILES for NP0091924 ((3S,5S)-3,5-Diaminohexanoate)
C[C@H](N)C[C@H](N)CC(O)=O
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INCHI for NP0091924 ((3S,5S)-3,5-Diaminohexanoate)
InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1
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View in JSmol
Synonyms
ValueSource
(3S,5S)-3,5-Diaminocaproic acidChEBI
L-Erythro-3,5-diaminohexanoic acidChEBI
L-Erythro-3,5-diaminohexanoateKegg
(3S,5S)-3,5-DiaminocaproateKegg
L-Erythro-3,5-diaminocaproateKegg
L-Erythro-3,5-diaminocaproic acidGenerator
(3S,5S)-3,5-Diaminohexanoic acidGenerator
3,5-Diamino-hexanoateHMDB
3,5-Diamino-hexanoic acidHMDB
3,5-DiaminohexanoateHMDB
3,5-Diaminohexanoic acidHMDB
3,5-Diaminohexanoate dihydrochlorideHMDB
(3S,5S)-3,5-DiaminohexanoateGenerator
Chemical FormulaC6H14N2O2
Average Mass146.1876 Da
Monoisotopic Mass146.10553 Da
IUPAC Name(3S,5S)-3,5-diaminohexanoic acid
Traditional NameL-erythro-3,5-diaminohexanoate
CAS Registry NumberNot Available
SMILES
C[C@H](N)C[C@H](N)CC(O)=O
InChI Identifier
InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1
InChI KeyNGDLSXMSQYUVSJ-WHFBIAKZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentBeta amino acids and derivatives  
Alternative Parents
Substituents
  • Beta amino acid or derivatives
    • 

  • Medium-chain fatty acid
    • 

  • Amino 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 Descriptors
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-3.5ALOGPS
logP-3.5ChemAxon
logS-0.06ALOGPS
pKa (Strongest Acidic)4.25ChemAxon
pKa (Strongest Basic)10.75ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.61 m³·mol⁻¹ChemAxon
Polarizability15.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0012115  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028779  
KNApSAcK IDNot Available
Chemspider ID388540  
KEGG Compound IDC01186  
BioCyc IDCPD-5943  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439430  
PDB IDNot Available
ChEBI ID15616  
Good Scents IDNot Available
References
General ReferencesNot Available