Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110162
Identification
Name: (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate
Description:Not Available
Structure
Thumb
Synonyms:
  • (4S)-4-hydroxy-2,3,4,5-tetrahydro-(2S)-dipicolinate
Chemical Formula: C7H7NO5
Average Molecular Weight: 187.0480724046
Monoisotopic Molecular Weight: 187.0480724046
InChI Key: DVTPRYHENFBCII-IMJSIDKUSA-L
InChI: InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/p-2/t3-,4-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C1(C(O)CC(=NC1C([O-])=O)C([O-])=O)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct Parent Alpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Tetrahydropyridine
  • Dicarboxylic acid or derivatives
  • Hydropyridine
  • Ketimine
  • Secondary alcohol
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Imine
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass185.1339ChemAxon
logP-4.1139ChemAxon
H-bond acceptors6ChemAxon
H-bond donors1ChemAxon
Rotatable bonds2ChemAxon
PSA112.8500ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity41.4808ChemAxon
Atoms20ChemAxon
Rings1ChemAxon
Heavy atoms13ChemAxon
Hydrogen atoms7ChemAxon
Heteroatoms6ChemAxon
N/O atoms6ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers2ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers2ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycCPD-14443