(2R)-2-amino-3-{[3-(3,4-dichlorophenyl)-3-oxopropyl]sulfanyl}propanoic acid

• ChemBase ID: 5232
• Molecular Formular: C12H13Cl2NO3S
• Molecular Mass: 322.20752
• Monoisotopic Mass: 320.99931964
• SMILES: OC(=O)[C@@H](N)CSCCC(=O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)[C@H](CSCCC(=O)c1ccc(c(c1)Cl)Cl)N
• InChI: InChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/t10-/m0/s1
• InChIKey: WBRMJWLALJKZJY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-{[3-(3,4-dichlorophenyl)-3-oxopropyl]sulfanyl}propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-{[3-(3,4-dichlorophenyl)-3-oxopropyl]sulfanyl}propanoic acid
• Synonyms: S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE

Database IDs

• PubChem SID: 160968661; 99444061
• PubChem CID: 46937082

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6206803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16794808
• LogD (pH = 7.4): 0.15651734
• Log P: 0.16794671
• Molar Refractivity: 77.1345 cm^3
• Polarizability: 30.406858 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.62
• LOG S: -4.02
• Solubility (Water): 3.08e-02 g/l

DETAILS

DrugBank - DB07590

Drug information: experimental