(2R)-3-methyl-2-({4-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)butanoic acid hydrochloride

• ChemBase ID: 214535
• Molecular Formular: C22H32ClN3O4
• Molecular Mass: 437.96018
• Monoisotopic Mass: 437.2081342
• SMILES: C(=O)(C1(CCN(C(=O)[C@H]2NCCC2)CC1)c1ccccc1)N[C@@H](C(=O)O)C(C)C.Cl
• Canonical SMILES: CC([C@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1)c1ccccc1)C.Cl
• InChI: InChI=1S/C22H31N3O4.ClH/c1-15(2)18(20(27)28)24-21(29)22(16-7-4-3-5-8-16)10-13-25(14-11-22)19(26)17-9-6-12-23-17;/h3-5,7-8,15,17-18,23H,6,9-14H2,1-2H3,(H,24,29)(H,27,28);1H/t17-,18+;/m0./s1
• InChIKey: QUHSMRZOVAPAPB-CJRXIRLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-methyl-2-({4-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)butanoic acid hydrochloride
• IUPAC Traditional name: (2R)-3-methyl-2-({4-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)butanoic acid hydrochloride

Database IDs

• PubChem SID: 164270445
• PubChem CID: 44664053

CALCULATED PROPERTIES

• Acid pKa: 3.6464622
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.81926006
• LogD (pH = 7.4): -0.8158061
• Log P: -0.8149921
• Molar Refractivity: 108.9508 cm^3
• Polarizability: 42.805897 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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