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

• ChemBase ID: 213321
• Molecular Formular: C27H41N3O6S
• Molecular Mass: 535.69594
• Monoisotopic Mass: 535.27160705
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)CCSC)CC1)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H41N3O6S/c1-27(2,3)36-26(35)30-22(16-18-8-6-5-7-9-18)24(32)28-17-19-10-12-20(13-11-19)23(31)29-21(25(33)34)14-15-37-4/h5-9,19-22H,10-17H2,1-4H3,(H,28,32)(H,29,31)(H,30,35)(H,33,34)/t19-,20-,21-,22+/m1/s1
• InChIKey: YWTJKDAHNKCVMH-YSFYHYPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269231
• PubChem CID: 16404991

CALCULATED PROPERTIES

• Acid pKa: 4.1186705
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.042411
• LogD (pH = 7.4): 0.3512508
• Log P: 3.438383
• Molar Refractivity: 143.0792 cm^3
• Polarizability: 56.208004 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds