(2S)-2-({4-phenyl-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride

• ChemBase ID: 212563
• Molecular Formular: C25H30ClN3O4
• Molecular Mass: 471.9764
• Monoisotopic Mass: 471.19248414
• SMILES: C(=O)(C1(CCN(C(=O)[C@H]2NCc3c(C2)cccc3)CC1)c1ccccc1)N[C@H](C(=O)O)C.Cl
• Canonical SMILES: OC(=O)[C@@H](NC(=O)C1(CCN(CC1)C(=O)[C@H]1NCc2c(C1)cccc2)c1ccccc1)C.Cl
• InChI: InChI=1S/C25H29N3O4.ClH/c1-17(23(30)31)27-24(32)25(20-9-3-2-4-10-20)11-13-28(14-12-25)22(29)21-15-18-7-5-6-8-19(18)16-26-21;/h2-10,17,21,26H,11-16H2,1H3,(H,27,32)(H,30,31);1H/t17-,21-;/m0./s1
• InChIKey: UXUIQVMJJKMNDR-PVMVIUQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({4-phenyl-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-({4-phenyl-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride

Database IDs

• PubChem SID: 164268473
• PubChem CID: 44666545

CALCULATED PROPERTIES

• Acid pKa: 3.5531566
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.34314927
• LogD (pH = 7.4): -0.44487864
• Log P: -0.34375235
• Molar Refractivity: 120.3364 cm^3
• Polarizability: 46.857475 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds