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

• ChemBase ID: 213628
• Molecular Formular: C26H37N3O8
• Molecular Mass: 519.58728
• Monoisotopic Mass: 519.25806516
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: OC(=O)C[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/C26H37N3O8/c1-26(2,3)37-25(36)29-19(13-16-7-5-4-6-8-16)23(33)27-15-17-9-11-18(12-10-17)22(32)28-20(24(34)35)14-21(30)31/h4-8,17-20H,9-15H2,1-3H3,(H,27,33)(H,28,32)(H,29,36)(H,30,31)(H,34,35)/t17-,18-,19-,20-/m0/s1
• InChIKey: KTTREQXRGWAXJQ-MUGJNUQGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269538
• PubChem CID: 16405149

CALCULATED PROPERTIES

• Acid pKa: 3.7358322
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.09800115
• LogD (pH = 7.4): -3.0162132
• Log P: 2.1451428
• Molar Refractivity: 132.0259 cm^3
• Polarizability: 51.90969 Å^3
• Polar Surface Area: 171.13 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds