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

• ChemBase ID: 214514
• Molecular Formular: C22H32ClN3O4S
• Molecular Mass: 470.02518
• Monoisotopic Mass: 469.1802052
• SMILES: C(=O)(C1(CCN(C(=O)[C@H]2NCCC2)CC1)c1ccccc1)N[C@H](C(=O)O)CCSC.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1)c1ccccc1.Cl
• InChI: InChI=1S/C22H31N3O4S.ClH/c1-30-15-9-18(20(27)28)24-21(29)22(16-6-3-2-4-7-16)10-13-25(14-11-22)19(26)17-8-5-12-23-17;/h2-4,6-7,17-18,23H,5,8-15H2,1H3,(H,24,29)(H,27,28);1H/t17-,18-;/m0./s1
• InChIKey: ZIEPNQPLYKTJFM-APTPAJQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270424
• PubChem CID: 44665054

CALCULATED PROPERTIES

• Acid pKa: 3.6086934
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0549198
• LogD (pH = 7.4): -1.0518749
• Log P: -1.0510528
• Molar Refractivity: 117.0439 cm^3
• Polarizability: 45.870228 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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