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

• ChemBase ID: 210430
• Molecular Formular: C25H37N3O6
• Molecular Mass: 475.57778
• Monoisotopic Mass: 475.26823592
• SMILES: C(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@H](C(=O)O)C)CC1)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: 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/C25H37N3O6/c1-16(23(31)32)27-21(29)19-12-10-18(11-13-19)15-26-22(30)20(14-17-8-6-5-7-9-17)28-24(33)34-25(2,3)4/h5-9,16,18-20H,10-15H2,1-4H3,(H,26,30)(H,27,29)(H,28,33)(H,31,32)/t16-,18-,19-,20-/m0/s1
• InChIKey: BOIIRNNNRSYYRO-LEAZDLGRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266340
• PubChem CID: 16403292

CALCULATED PROPERTIES

• Acid pKa: 4.076011
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.35028
• LogD (pH = 7.4): -0.32692066
• Log P: 2.7869546
• Molar Refractivity: 125.9905 cm^3
• Polarizability: 49.474216 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