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

• ChemBase ID: 211215
• Molecular Formular: C22H34ClN3O4S
• Molecular Mass: 472.04106
• Monoisotopic Mass: 471.19585526
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)N)CC1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C22H33N3O4S.ClH/c1-30-12-11-19(22(28)29)25-20(26)17-9-7-16(8-10-17)14-24-21(27)18(23)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: OTRZSKICZQODBO-CHZBJCAMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267125
• PubChem CID: 24747845

CALCULATED PROPERTIES

• Acid pKa: 3.818678
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.31991625
• LogD (pH = 7.4): -0.40106744
• Log P: -0.31757993
• Molar Refractivity: 118.2062 cm^3
• Polarizability: 46.59426 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