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

• ChemBase ID: 213834
• Molecular Formular: C27H41N3O6
• Molecular Mass: 503.63094
• Monoisotopic Mass: 503.29953605
• SMILES: C(=O)(C1(CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
• Canonical SMILES: CC([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/C27H41N3O6/c1-17(2)20(22(31)28-21(18(3)4)23(32)33)29-24(34)27(19-11-9-8-10-12-19)13-15-30(16-14-27)25(35)36-26(5,6)7/h8-12,17-18,20-21H,13-16H2,1-7H3,(H,28,31)(H,29,34)(H,32,33)/t20-,21-/m0/s1
• InChIKey: LAFKIFLHLLIPDU-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269744
• PubChem CID: 16405214

CALCULATED PROPERTIES

• Acid pKa: 3.860822
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9117148
• LogD (pH = 7.4): 0.32180133
• Log P: 3.555196
• Molar Refractivity: 135.2524 cm^3
• Polarizability: 53.141224 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds