(4Z)-4-aminohex-4-enoic acid

• ChemBase ID: 1473
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C/C=C(\N)/CCC(=O)O
• Canonical SMILES: C/C=C(/CCC(=O)O)\N
• InChI: InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/b5-2-
• InChIKey: KQFBUAIXCIGKAP-DJWKRKHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-aminohex-4-enoic acid
• IUPAC Traditional name: @(4e)-4-aminohex-4-enoic acid
• Synonyms: (4e)-4-Aminohex-4-Enoic Acid

Database IDs

• PubChem SID: 160964932; 46504946
• PubChem CID: 15107208

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.110899
• LogD (pH = 7.4): -2.5267348
• Log P: -2.1033382
• Molar Refractivity: 35.894 cm^3
• Polarizability: 13.21271 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.41
• LOG S: -0.39
• Solubility (Water): 5.24e+01 g/l

DETAILS

DrugBank - DB01699

Drug information: experimental