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

• ChemBase ID: 212891
• Molecular Formular: C23H41N3O6
• Molecular Mass: 455.58814
• Monoisotopic Mass: 455.29953605
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)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)C(C)C
• InChI: InChI=1S/C23H41N3O6/c1-13(2)17(26-22(31)32-23(5,6)7)20(28)24-12-15-8-10-16(11-9-15)19(27)25-18(14(3)4)21(29)30/h13-18H,8-12H2,1-7H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30)/t15-,16-,17-,18+/m1/s1
• InChIKey: CFHPYBICEFNNRW-TVFCKZIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268801
• PubChem CID: 16404729

CALCULATED PROPERTIES

• Acid pKa: 4.184742
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.572424
• LogD (pH = 7.4): -0.13820082
• Log P: 2.9056187
• Molar Refractivity: 119.3627 cm^3
• Polarizability: 47.26946 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds