(2S)-2-({1-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-hydroxybutanoic acid

• ChemBase ID: 214302
• Molecular Formular: C31H39N3O7
• Molecular Mass: 565.65726
• Monoisotopic Mass: 565.2788006
• SMILES: N1([C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(O)C)(CC2)c2ccccc2)Cc2c(C1)cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1)O
• InChI: InChI=1S/C31H39N3O7/c1-20(35)25(27(37)38)32-28(39)31(23-12-6-5-7-13-23)14-16-33(17-15-31)26(36)24-18-21-10-8-9-11-22(21)19-34(24)29(40)41-30(2,3)4/h5-13,20,24-25,35H,14-19H2,1-4H3,(H,32,39)(H,37,38)/t20?,24-,25-/m0/s1
• InChIKey: OYDNEYNGSFYRIW-PTOFZMKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(3S)-2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164270212
• PubChem CID: 16405329

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.49512458
• Log P: 2.7811003
• Molar Refractivity: 151.294 cm^3
• Polarizability: 58.944817 Å^3
• Polar Surface Area: 136.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 3.7692776
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.049225

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds