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

• ChemBase ID: 212879
• Molecular Formular: C24H35N3O6
• Molecular Mass: 461.5512
• Monoisotopic Mass: 461.25258586
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C)CC1)[C@@H](C(=O)O)c1ccccc1
• 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](c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C24H35N3O6/c1-15(26-23(32)33-24(2,3)4)20(28)25-14-16-10-12-18(13-11-16)21(29)27-19(22(30)31)17-8-6-5-7-9-17/h5-9,15-16,18-19H,10-14H2,1-4H3,(H,25,28)(H,26,32)(H,27,29)(H,30,31)/t15-,16-,18-,19-/m1/s1
• InChIKey: NBCVYEOQWDICLW-PSBWJHGTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268789
• PubChem CID: 16404720

CALCULATED PROPERTIES

• Acid pKa: 3.9648738
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.95504504
• LogD (pH = 7.4): -0.680585
• Log P: 2.4982934
• Molar Refractivity: 121.2355 cm^3
• Polarizability: 47.637283 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds