(2R)-2-[(2-chloropyridin-3-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 82397
• Molecular Formular: C11H13ClN2O3S
• Molecular Mass: 288.75052
• Monoisotopic Mass: 288.03354097
• SMILES: N(C(=O)c1cccnc1Cl)[C@@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C11H13ClN2O3S/c1-18-6-4-8(11(16)17)14-10(15)7-3-2-5-13-9(7)12/h2-3,5,8H,4,6H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1
• InChIKey: YOZGTOQDRFSYNH-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2-chloropyridin-3-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2R)-2-[(2-chloropyridin-3-yl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-{[(2-Chloro-3-pyridyl)carbonyl]amino}-4-(methylthio)butanoic acid; (2S)-2-{[2-Chloropyridin-3-yl)carbonyl]amino}-4-(methylthio)butanoic acid

Database IDs

• CAS Number: 175201-49-7
• MDL Number: MFCD00067900
• PubChem SID: 162069516
• PubChem CID: 45933837

CALCULATED PROPERTIES

• Acid pKa: 3.2299767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.89743143
• LogD (pH = 7.4): -2.087856
• Log P: 1.3522875
• Molar Refractivity: 71.4095 cm^3
• Polarizability: 27.11451 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Apollo Scientific Ltd - OR25114

Chiral