(2S)-4-(methylsulfanyl)-2-(phenylformamido)butanoic acid

• ChemBase ID: 287120
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C12H15NO3S/c1-17-8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
• InChIKey: PPFRJEXUPZWQPI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-(phenylformamido)butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-(phenylformamido)butanoic acid
• Synonyms: N-Benzoyl-L-methionine

Database IDs

• CAS Number: 10290-61-6
• MDL Number: MFCD00066057
• PubChem SID: 180672651
• PubChem CID: 98774

CALCULATED PROPERTIES

• Acid pKa: 3.7915661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.035389397
• LogD (pH = 7.4): -1.5205005
• Log P: 1.7457381
• Molar Refractivity: 67.7003 cm^3
• Polarizability: 25.96382 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%