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

• ChemBase ID: 214136
• Molecular Formular: C22H32ClN3O4S
• Molecular Mass: 470.02518
• Monoisotopic Mass: 469.1802052
• SMILES: C(=O)(C1(CCN(C(=O)[C@@H]2NCSC2)CC1)c1ccccc1)N[C@H](C(=O)O)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1NCSC1)c1ccccc1)C.Cl
• InChI: InChI=1S/C22H31N3O4S.ClH/c1-3-15(2)18(20(27)28)24-21(29)22(16-7-5-4-6-8-16)9-11-25(12-10-22)19(26)17-13-30-14-23-17;/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,24,29)(H,27,28);1H/t15?,17-,18+;/m1./s1
• InChIKey: LSXIPQCHJYSLBS-ZREXZYMDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270046
• PubChem CID: 44666508

CALCULATED PROPERTIES

• Acid pKa: 3.6907234
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4833159
• LogD (pH = 7.4): -0.84109527
• Log P: -0.4895442
• Molar Refractivity: 116.3116 cm^3
• Polarizability: 45.87675 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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