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

• ChemBase ID: 214451
• Molecular Formular: C30H37N3O6
• Molecular Mass: 535.63128
• Monoisotopic Mass: 535.26823592
• SMILES: N1([C@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)O)C)(CC2)c2ccccc2)Cc2c(C1)cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H](NC(=O)C1(CCN(CC1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C30H37N3O6/c1-20(26(35)36)31-27(37)30(23-12-6-5-7-13-23)14-16-32(17-15-30)25(34)24-18-21-10-8-9-11-22(21)19-33(24)28(38)39-29(2,3)4/h5-13,20,24H,14-19H2,1-4H3,(H,31,37)(H,35,36)/t20-,24+/m1/s1
• InChIKey: LBKKXZHONYYZHI-YKSBVNFPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270361
• PubChem CID: 16405367

CALCULATED PROPERTIES

• Acid pKa: 3.8531747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7605771
• LogD (pH = 7.4): 0.17428194
• Log P: 3.4114354
• Molar Refractivity: 145.3315 cm^3
• Polarizability: 56.46408 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds