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

• ChemBase ID: 209231
• Molecular Formular: C27H41N3O6
• Molecular Mass: 503.63094
• Monoisotopic Mass: 503.29953605
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)CC1)[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C27H41N3O6/c1-17(2)22(25(33)34)30-23(31)20-13-11-19(12-14-20)16-28-24(32)21(15-18-9-7-6-8-10-18)29-26(35)36-27(3,4)5/h6-10,17,19-22H,11-16H2,1-5H3,(H,28,32)(H,29,35)(H,30,31)(H,33,34)/t19-,20-,21-,22-/m0/s1
• InChIKey: AKWJIVCEZQZNOA-CMOCDZPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265141
• PubChem CID: 16402672

CALCULATED PROPERTIES

• Acid pKa: 4.184742
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.3412552
• LogD (pH = 7.4): 0.6306303
• Log P: 3.67445
• Molar Refractivity: 134.9861 cm^3
• Polarizability: 53.143127 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds