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

• ChemBase ID: 214717
• Molecular Formular: C29H45N3O6
• Molecular Mass: 531.6841
• Monoisotopic Mass: 531.33083618
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)CC(C)C)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)CC(C)C)C
• InChI: InChI=1S/C29H45N3O6/c1-8-20(4)23(25(34)35)31-24(33)22(18-19(2)3)30-26(36)29(21-12-10-9-11-13-21)14-16-32(17-15-29)27(37)38-28(5,6)7/h9-13,19-20,22-23H,8,14-18H2,1-7H3,(H,30,36)(H,31,33)(H,34,35)/t20?,22-,23-/m0/s1
• InChIKey: ZYUYWPVXVKQERN-FALYVICWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270627
• PubChem CID: 16405422

CALCULATED PROPERTIES

• Acid pKa: 3.9525125
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.8112543
• LogD (pH = 7.4): 1.1807063
• Log P: 4.3663797
• Molar Refractivity: 144.5314 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