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

• ChemBase ID: 213928
• Molecular Formular: C25H30ClN3O4S
• Molecular Mass: 504.0414
• Monoisotopic Mass: 503.16455514
• SMILES: C(=O)(C1(CCN(C(=O)[C@@H]2NCSC2)CC1)c1ccccc1)N[C@H](C(=O)O)Cc1ccccc1.Cl
• Canonical SMILES: O=C(C1(CCN(CC1)C(=O)[C@@H]1NCSC1)c1ccccc1)N[C@H](C(=O)O)Cc1ccccc1.Cl
• InChI: InChI=1S/C25H29N3O4S.ClH/c29-22(21-16-33-17-26-21)28-13-11-25(12-14-28,19-9-5-2-6-10-19)24(32)27-20(23(30)31)15-18-7-3-1-4-8-18;/h1-10,20-21,26H,11-17H2,(H,27,32)(H,30,31);1H/t20-,21+;/m0./s1
• InChIKey: YCLJRDOGTFUCCQ-JUDYQFGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269838
• PubChem CID: 44666270

CALCULATED PROPERTIES

• Acid pKa: 3.6260393
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.16357453
• LogD (pH = 7.4): -0.5215122
• Log P: -0.16819274
• Molar Refractivity: 127.334 cm^3
• Polarizability: 49.931995 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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