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

• ChemBase ID: 212502
• 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)Cc2ccccc2)CC1)C)OC(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)Cc1ccccc1)C
• InChI: InChI=1S/C25H37N3O6/c1-16(27-24(33)34-25(2,3)4)21(29)26-15-18-10-12-19(13-11-18)22(30)28-20(23(31)32)14-17-8-6-5-7-9-17/h5-9,16,18-20H,10-15H2,1-4H3,(H,26,29)(H,27,33)(H,28,30)(H,31,32)/t16-,18-,19-,20+/m1/s1
• InChIKey: NHTYZBCBARXSMU-AFYVEPGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268412
• PubChem CID: 16404497

CALCULATED PROPERTIES

• Acid pKa: 4.1130075
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.3856018
• LogD (pH = 7.4): -0.30377415
• Log P: 2.7869546
• Molar Refractivity: 125.9905 cm^3
• Polarizability: 49.474213 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