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

• ChemBase ID: 212439
• Molecular Formular: C30H39N3O6
• Molecular Mass: 537.64716
• Monoisotopic Mass: 537.28388598
• SMILES: C(=O)(C1(CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1)N[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C30H39N3O6/c1-20(2)23(25(34)31-24(26(35)36)21-12-8-6-9-13-21)32-27(37)30(22-14-10-7-11-15-22)16-18-33(19-17-30)28(38)39-29(3,4)5/h6-15,20,23-24H,16-19H2,1-5H3,(H,31,34)(H,32,37)(H,35,36)/t23-,24+/m0/s1
• InChIKey: UMFGILDRKOIZKN-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268349
• PubChem CID: 16404459

CALCULATED PROPERTIES

• Acid pKa: 3.7162235
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2522287
• LogD (pH = 7.4): 0.73649603
• Log P: 4.035366
• Molar Refractivity: 146.1208 cm^3
• Polarizability: 57.187008 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds