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

• ChemBase ID: 212084
• Molecular Formular: C28H43N3O6
• Molecular Mass: 517.65752
• Monoisotopic Mass: 517.31518611
• SMILES: C(=O)(C1(CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1)N[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C28H43N3O6/c1-8-19(4)22(23(32)29-21(18(2)3)24(33)34)30-25(35)28(20-12-10-9-11-13-20)14-16-31(17-15-28)26(36)37-27(5,6)7/h9-13,18-19,21-22H,8,14-17H2,1-7H3,(H,29,32)(H,30,35)(H,33,34)/t19?,21-,22+/m1/s1
• InChIKey: CHNINZUPRUGESY-WXPBMIAQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267994
• PubChem CID: 16404240

CALCULATED PROPERTIES

• Acid pKa: 3.9085262
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4022837
• LogD (pH = 7.4): 0.790596
• Log P: 3.9997647
• Molar Refractivity: 139.8534 cm^3
• Polarizability: 54.976753 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