(4S)-4-aminohexanoic acid

• ChemBase ID: 3848
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CC[C@H](N)CCC(=O)O
• Canonical SMILES: CC[C@@H](CCC(=O)O)N
• InChI: InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
• InChIKey: ROFNJLCLYMMXCT-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-aminohexanoic acid
• IUPAC Traditional name: @4-amino hexanoic acid
• Synonyms: 4-Amino Hexanoic Acid

Database IDs

• PubChem SID: 160967285; 46506258
• PubChem CID: 46936928

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.699982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9975244
• LogD (pH = 7.4): -1.9462129
• Log P: -1.9467086
• Molar Refractivity: 34.4006 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.88
• LOG S: -0.09
• Solubility (Water): 1.05e+02 g/l

DETAILS

DrugBank - DB04235

Drug information: experimental