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

• ChemBase ID: 218068
• Molecular Formular: C19H27Cl2N3O4S
• Molecular Mass: 464.40638
• Monoisotopic Mass: 463.10993272
• SMILES: C(=O)([C@H]1NCSC1)NC[C@H](CC(=O)N[C@H](C(=O)O)C(C)C)c1ccc(cc1)Cl.Cl
• Canonical SMILES: O=C(C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H]1CSCN1)N[C@H](C(=O)O)C(C)C.Cl
• InChI: InChI=1S/C19H26ClN3O4S.ClH/c1-11(2)17(19(26)27)23-16(24)7-13(12-3-5-14(20)6-4-12)8-21-18(25)15-9-28-10-22-15;/h3-6,11,13,15,17,22H,7-10H2,1-2H3,(H,21,25)(H,23,24)(H,26,27);1H/t13-,15-,17-;/m0./s1
• InChIKey: MGQOYADUCBQMNW-FWBJMGQWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273978
• PubChem CID: 44667408

CALCULATED PROPERTIES

• Acid pKa: 3.4561183
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.8208122
• LogD (pH = 7.4): -1.1936498
• Log P: -0.8217714
• Molar Refractivity: 108.7464 cm^3
• Polarizability: 42.996246 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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