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

• ChemBase ID: 218102
• Molecular Formular: C17H23Cl2N3O4S
• Molecular Mass: 436.35322
• Monoisotopic Mass: 435.07863259
• SMILES: C(=O)([C@H]1NCSC1)NC[C@H](CC(=O)N[C@@H](C(=O)O)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.Cl
• InChI: InChI=1S/C17H22ClN3O4S.ClH/c1-10(17(24)25)21-15(22)6-12(11-2-4-13(18)5-3-11)7-19-16(23)14-8-26-9-20-14;/h2-5,10,12,14,20H,6-9H2,1H3,(H,19,23)(H,21,22)(H,24,25);1H/t10-,12+,14+;/m1./s1
• InChIKey: REMNNEACUHPXJI-PUVZJZRMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274012
• PubChem CID: 44667740

CALCULATED PROPERTIES

• Acid pKa: 3.335449
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7135103
• LogD (pH = 7.4): -2.086372
• Log P: -1.7127969
• Molar Refractivity: 99.7508 cm^3
• Polarizability: 39.335995 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