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

• ChemBase ID: 213827
• Molecular Formular: C22H34ClN3O4S
• Molecular Mass: 472.04106
• Monoisotopic Mass: 471.19585526
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)[C@@H]1CC[C@@H](CNC(=O)[C@@H](N)CCSC)CC1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)N.Cl
• InChI: InChI=1S/C22H33N3O4S.ClH/c1-30-12-11-18(23)21(27)24-14-16-7-9-17(10-8-16)20(26)25-19(22(28)29)13-15-5-3-2-4-6-15;/h2-6,16-19H,7-14,23H2,1H3,(H,24,27)(H,25,26)(H,28,29);1H/t16-,17-,18-,19-;/m0./s1
• InChIKey: RXRPULDGOKTKTL-CHZBJCAMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269737
• PubChem CID: 24761169

CALCULATED PROPERTIES

• Acid pKa: 3.8130145
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.3221515
• LogD (pH = 7.4): -0.35215053
• Log P: -0.31823182
• Molar Refractivity: 118.2062 cm^3
• Polarizability: 46.59425 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