(2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanamido]-3-phenylpropanoic acid

• ChemBase ID: 214006
• Molecular Formular: C31H41N3O6
• Molecular Mass: 551.67374
• Monoisotopic Mass: 551.29953605
• SMILES: C(=O)(C1(CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C31H41N3O6/c1-21(2)25(26(35)32-24(27(36)37)20-22-12-8-6-9-13-22)33-28(38)31(23-14-10-7-11-15-23)16-18-34(19-17-31)29(39)40-30(3,4)5/h6-15,21,24-25H,16-20H2,1-5H3,(H,32,35)(H,33,38)(H,36,37)/t24-,25-/m0/s1
• InChIKey: QPCGDPLODCLJSM-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}-3-methylbutanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164269916
• PubChem CID: 16405252

CALCULATED PROPERTIES

• Acid pKa: 3.8519254
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6719613
• LogD (pH = 7.4): 1.086259
• Log P: 4.324027
• Molar Refractivity: 150.8758 cm^3
• Polarizability: 59.028336 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds