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

• ChemBase ID: 214450
• Molecular Formular: C32H43N3O6
• Molecular Mass: 565.70032
• Monoisotopic Mass: 565.31518611
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC(C)C)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C32H43N3O6/c1-22(2)20-25(27(36)33-26(28(37)38)21-23-12-8-6-9-13-23)34-29(39)32(24-14-10-7-11-15-24)16-18-35(19-17-32)30(40)41-31(3,4)5/h6-15,22,25-26H,16-21H2,1-5H3,(H,33,36)(H,34,39)(H,37,38)/t25-,26-/m0/s1
• InChIKey: NUOCSKAIJNCESQ-UIOOFZCWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270360
• PubChem CID: 16405366

CALCULATED PROPERTIES

• Acid pKa: 3.8935938
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.07877
• LogD (pH = 7.4): 1.4737502
• Log P: 4.690642
• Molar Refractivity: 155.5538 cm^3
• Polarizability: 60.86641 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