(2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-methylpentanoic acid

• ChemBase ID: 211003
• Molecular Formular: C28H41N3O6
• Molecular Mass: 515.64164
• Monoisotopic Mass: 515.29953605
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)CC(C)C)(CC2)c2ccccc2)CCC1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C28H41N3O6/c1-19(2)18-21(24(33)34)29-25(35)28(20-10-7-6-8-11-20)13-16-30(17-14-28)23(32)22-12-9-15-31(22)26(36)37-27(3,4)5/h6-8,10-11,19,21-22H,9,12-18H2,1-5H3,(H,29,35)(H,33,34)/t21-,22-/m0/s1
• InChIKey: KHOCOOUZFBYHSL-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266913
• PubChem CID: 16403601

CALCULATED PROPERTIES

• Acid pKa: 3.9945583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7922728
• LogD (pH = 7.4): 0.14479761
• Log P: 3.3069813
• Molar Refractivity: 138.6239 cm^3
• Polarizability: 54.256844 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds