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

• ChemBase ID: 5244
• Molecular Formular: C10H19NO3S
• Molecular Mass: 233.32776
• Monoisotopic Mass: 233.10856447
• SMILES: C([C@@H](C(=O)O)NC(=O)CCCCC)CS
• Canonical SMILES: CCCCCC(=O)N[C@H](C(=O)O)CCS
• InChI: InChI=1S/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1
• InChIKey: HAUWXQBEWNVHPD-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 99444074; 160968673
• PubChem CID: 24860536

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.248452
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.2658372
• LogD (pH = 7.4): -1.4617738
• Log P: 1.5387963
• Molar Refractivity: 60.8087 cm^3
• Polarizability: 23.964449 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.98
• LOG S: -2.31
• Solubility (Water): 1.15e+00 g/l

DETAILS

DrugBank - DB07603

Drug information: experimental