2-[(3R)-3-(4-chlorophenyl)-4-[(4R)-1,3-thiazolidin-4-ylformamido]butanamido]acetic acid hydrochloride

• ChemBase ID: 218013
• Molecular Formular: C16H21Cl2N3O4S
• Molecular Mass: 422.32664
• Monoisotopic Mass: 421.06298253
• SMILES: C(=O)([C@H]1NCSC1)NC[C@H](CC(=O)NCC(=O)O)c1ccc(cc1)Cl.Cl
• Canonical SMILES: O=C(C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H]1CSCN1)NCC(=O)O.Cl
• InChI: InChI=1S/C16H20ClN3O4S.ClH/c17-12-3-1-10(2-4-12)11(5-14(21)18-7-15(22)23)6-19-16(24)13-8-25-9-20-13;/h1-4,11,13,20H,5-9H2,(H,18,21)(H,19,24)(H,22,23);1H/t11-,13-;/m0./s1
• InChIKey: ZKVVVVDWNMEDKG-JZKFLRDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-3-(4-chlorophenyl)-4-[(4R)-1,3-thiazolidin-4-ylformamido]butanamido]acetic acid hydrochloride
• IUPAC Traditional name: [(3R)-3-(4-chlorophenyl)-4-[(4R)-1,3-thiazolidin-4-ylformamido]butanamido]acetic acid hydrochloride

Database IDs

• PubChem SID: 164273923
• PubChem CID: 44667625

CALCULATED PROPERTIES

• Acid pKa: 3.3073285
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.283303
• LogD (pH = 7.4): -2.656167
• Log P: -2.2822614
• Molar Refractivity: 95.2569 cm^3
• Polarizability: 37.507877 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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