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

• ChemBase ID: 213560
• 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)Cc2ccccc2)CC1)CCSC)OC(C)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H41N3O6S/c1-27(2,3)36-26(35)30-21(14-15-37-4)24(32)28-17-19-10-12-20(13-11-19)23(31)29-22(25(33)34)16-18-8-6-5-7-9-18/h5-9,19-22H,10-17H2,1-4H3,(H,28,32)(H,29,31)(H,30,35)(H,33,34)/t19-,20-,21-,22-/m0/s1
• InChIKey: WNFZWORUPBCQOV-CMOCDZPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269470
• PubChem CID: 16405111

CALCULATED PROPERTIES

• Acid pKa: 4.1130075
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.03703
• LogD (pH = 7.4): 0.34765425
• Log P: 3.438383
• Molar Refractivity: 143.0792 cm^3
• Polarizability: 56.208 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds