(2S)-2-aminoheptanedioic acid

• ChemBase ID: 2834
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: N[C@@H](CCCCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1
• InChIKey: JUQLUIFNNFIIKC-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminoheptanedioic acid
• IUPAC Traditional name: @2-aminopimelic acid
• Synonyms: 2-Aminopimelic Acid

Database IDs

• PubChem SID: 46509145; 160966282
• PubChem CID: 446719

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1272745
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.328149
• LogD (pH = 7.4): -5.1017685
• Log P: -2.3613307
• Molar Refractivity: 40.4897 cm^3
• Polarizability: 16.30556 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.18
• LOG S: -1.14
• Solubility (Water): 1.26e+01 g/l

DETAILS

DrugBank - DB03134

Drug information: experimental