(2R)-2-phenyl-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}acetic acid hydrochloride

• ChemBase ID: 213746
• Molecular Formular: C21H32ClN3O4S
• Molecular Mass: 458.01448
• Monoisotopic Mass: 457.1802052
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)CCSC)CC1)[C@@H](C(=O)O)c1ccccc1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](c1ccccc1)C(=O)O)N.Cl
• InChI: InChI=1S/C21H31N3O4S.ClH/c1-29-12-11-17(22)20(26)23-13-14-7-9-16(10-8-14)19(25)24-18(21(27)28)15-5-3-2-4-6-15;/h2-6,14,16-18H,7-13,22H2,1H3,(H,23,26)(H,24,25)(H,27,28);1H/t14-,16-,17-,18+;/m0./s1
• InChIKey: FFVSTSUGAUXZQZ-NCKJAZCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-phenyl-2-{[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}acetic acid hydrochloride
• IUPAC Traditional name: (R)-phenyl({[(1r,4r)-4-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido})acetic acid hydrochloride

Database IDs

• PubChem SID: 164269656
• PubChem CID: 52994195

CALCULATED PROPERTIES

• Acid pKa: 3.6648808
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.6092809
• LogD (pH = 7.4): -0.64135474
• Log P: -0.6067898
• Molar Refractivity: 113.4512 cm^3
• Polarizability: 44.753185 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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