(2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-amino-3-methylpentanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride

• ChemBase ID: 213773
• Molecular Formular: C19H36ClN3O4S
• Molecular Mass: 438.02484
• Monoisotopic Mass: 437.21150533
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)C(CC)C)CC1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](C(CC)C)N.Cl
• InChI: InChI=1S/C19H35N3O4S.ClH/c1-4-12(2)16(20)18(24)21-11-13-5-7-14(8-6-13)17(23)22-15(19(25)26)9-10-27-3;/h12-16H,4-11,20H2,1-3H3,(H,21,24)(H,22,23)(H,25,26);1H/t12?,13-,14-,15-,16-;/m0./s1
• InChIKey: GAVAWKLVCNQREH-RZEFDKFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-amino-3-methylpentanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-amino-3-methylpentanamido]methyl}cyclohexyl]formamido}butanoic acid hydrochloride

Database IDs

• PubChem SID: 164269683
• PubChem CID: 52994196

CALCULATED PROPERTIES

• Acid pKa: 3.8186972
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.64676595
• LogD (pH = 7.4): -0.6699237
• Log P: -0.6425798
• Molar Refractivity: 107.1838 cm^3
• Polarizability: 42.54432 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds