2-[(2-chlorophenyl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 232457
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: C(=O)(c1c(Cl)cccc1)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H14ClNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)
• InChIKey: DCGRSPGEMDYZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(2-chlorophenyl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-(2-Chloro-benzoylamino)-4-methylsulfanyl-butyric acid

Database IDs

• CAS Number: 65054-72-0
• MDL Number: MFCD04614755
• PubChem SID: 164288367
• PubChem CID: 587541

CALCULATED PROPERTIES

• Acid pKa: 3.565805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4214476
• LogD (pH = 7.4): -1.0048885
• Log P: 2.3497827
• Molar Refractivity: 72.5051 cm^3
• Polarizability: 27.898027 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.415

Product Information

• Purity: 95%