(2S)-2-hexanamido-4-hydroxybutanoic acid

• ChemBase ID: 5176
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: O=C(CCCCC)N[C@H](C(=O)O)CCO
• Canonical SMILES: CCCCCC(=O)N[C@H](C(=O)O)CCO
• InChI: InChI=1S/C10H19NO4/c1-2-3-4-5-9(13)11-8(6-7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)/t8-/m0/s1
• InChIKey: BJLILZXVIKTHKQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hexanamido-4-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-hexanamido-4-hydroxybutanoic acid
• Synonyms: N-hexanoyl-L-homoserine

Database IDs

• PubChem SID: 160968606; 99444003
• PubChem CID: 24860535

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1377316
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0903697
• LogD (pH = 7.4): -2.7874234
• Log P: 0.2874269
• Molar Refractivity: 54.7801 cm^3
• Polarizability: 21.571222 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.51
• LOG S: -1.29
• Solubility (Water): 1.12e+01 g/l

DETAILS

DrugBank - DB07532

Drug information: experimental