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

• ChemBase ID: 212747
• Molecular Formular: C26H39N3O6
• Molecular Mass: 489.60436
• Monoisotopic Mass: 489.28388598
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)C)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@H](NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C)C
• InChI: InChI=1S/C26H39N3O6/c1-17(2)16-20(22(31)32)28-21(30)18(3)27-23(33)26(19-10-8-7-9-11-19)12-14-29(15-13-26)24(34)35-25(4,5)6/h7-11,17-18,20H,12-16H2,1-6H3,(H,27,33)(H,28,30)(H,31,32)/t18-,20+/m1/s1
• InChIKey: GASZDIULMREVBT-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268657
• PubChem CID: 16404636

CALCULATED PROPERTIES

• Acid pKa: 3.8126447
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.344331
• LogD (pH = 7.4): -0.22221632
• Log P: 3.0343156
• Molar Refractivity: 130.9348 cm^3
• Polarizability: 51.306393 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds