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

• ChemBase ID: 212993
• Molecular Formular: C29H45N3O6
• Molecular Mass: 531.6841
• Monoisotopic Mass: 531.33083618
• 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(CC)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(CC)C)C(=O)O)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C29H45N3O6/c1-8-19(3)22(24(33)30-23(25(34)35)20(4)9-2)31-26(36)29(21-13-11-10-12-14-21)15-17-32(18-16-29)27(37)38-28(5,6)7/h10-14,19-20,22-23H,8-9,15-18H2,1-7H3,(H,30,33)(H,31,36)(H,34,35)/t19?,20?,22-,23-/m0/s1
• InChIKey: MEFRVYMNPFVZGA-AEDUHMMZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268903
• PubChem CID: 16404791

CALCULATED PROPERTIES

• Acid pKa: 3.9525137
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.889208
• LogD (pH = 7.4): 1.2586598
• Log P: 4.444333
• Molar Refractivity: 144.4544 cm^3
• Polarizability: 56.81292 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds