Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110126
Identification
Name: N-succinyl-L,L-2,6-diaminopimelate
Description:Dianion of N-succinyl-LL-2,6-diaminopimelic acid having anionic carboxy groups and an ionic primary amino group; major species at pH 7.3.
Structure
Thumb
Synonyms:
  • N-succinyl-L-2,6-diaminoheptanedioate
  • N-succinyl-LL-2,6-diaminoheptanedioate
  • L,L-SDAP
Chemical Formula: C11H16N2O7
Average Molecular Weight: 288.26
Monoisotopic Molecular Weight: 291.119225975
InChI Key: GLXUWZBUPATPBR-BQBZGAKWSA-L
InChI: InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/t6-,7-/m0/s1
CAS number: 26605-36-7
IUPAC Name:(2S,6S)-2-azaniumyl-6-[(3-carboxylatopropanoyl)amino]heptanedioate
Traditional IUPAC Name: (6S)-2-amino-6-(3-carboxypropanamido)heptanedioic acid
SMILES:C(CC([N+])C(=O)[O-])CC(NC(CCC([O-])=O)=O)C([O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct Parent N-acyl-L-alpha-amino acids
Alternative Parents
Substituents
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Amino fatty acid
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxylic acid
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors Not Available
Physical Properties
State: Solid
Charge:-2
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.8 mg/mLALOGPS
logP-3.1ALOGPS
logP-3.8ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area167.02 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity63.98 m3·mol-1ChemAxon
Polarizability27.09 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fs-0290000000-94b59924e5c6f873d3e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1960000000-f57f28932db38b283c8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054k-7900000000-66284b4cc1812fbb9f0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-0190000000-fa97ecde1f805141dc72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00g1-1490000000-777a3c340c9bca9df3aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006y-9800000000-f1025c9e017254c3c356View in MoNA
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CAS26605-36-7
ChEBI58087
HMDBHMDB12267
IAF126043785
KEGGC04421
PubChem25245299