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

• ChemBase ID: 213111
• Molecular Formular: C27H41N3O7
• Molecular Mass: 519.63034
• Monoisotopic Mass: 519.29445067
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)CC(C)C)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C27H41N3O7/c1-17(2)16-20(22(32)29-21(18(3)31)23(33)34)28-24(35)27(19-10-8-7-9-11-19)12-14-30(15-13-27)25(36)37-26(4,5)6/h7-11,17-18,20-21,31H,12-16H2,1-6H3,(H,28,35)(H,29,32)(H,33,34)/t18?,20-,21-/m0/s1
• InChIKey: BRXJCHCIHOYONE-LLQWEQGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269021
• PubChem CID: 16404861

CALCULATED PROPERTIES

• Acid pKa: 3.7379062
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.64179546
• LogD (pH = 7.4): -0.8858257
• Log P: 2.4039807
• Molar Refractivity: 136.8973 cm^3
• Polarizability: 53.792126 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds