(2S)-3-{[4-(acetyloxy)-3-oxobutyl]sulfanyl}-2-acetamidopropanoic acid

• ChemBase ID: 158979
• Molecular Formular: C11H17NO6S
• Molecular Mass: 291.32078
• Monoisotopic Mass: 291.07765827
• SMILES: C(C(=O)CCSC[C@@H](NC(=O)C)C(=O)O)OC(=O)C
• Canonical SMILES: O=C(COC(=O)C)CCSC[C@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C11H17NO6S/c1-7(13)12-10(11(16)17)6-19-4-3-9(15)5-18-8(2)14/h10H,3-6H2,1-2H3,(H,12,13)(H,16,17)/t10-/m1/s1
• InChIKey: AGVNXPWJROBNQY-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[4-(acetyloxy)-3-oxobutyl]sulfanyl}-2-acetamidopropanoic acid
• IUPAC Traditional name: (2S)-3-{[4-(acetyloxy)-3-oxobutyl]sulfanyl}-2-acetamidopropanoic acid
• Synonyms: N-Acetyl-S-[4-(acetyloxy)-3-oxobutyl]-L-cysteine; 1-Acetoxy-4-(N-acetyl-L-cysteinyl)-2-butanone

Database IDs

• CAS Number: 144889-52-1
• PubChem SID: 162253114
• PubChem CID: 40634981

CALCULATED PROPERTIES

• Acid pKa: 3.632748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.623343
• LogD (pH = 7.4): -4.0909133
• Log P: -0.7595826
• Molar Refractivity: 67.5564 cm^3
• Polarizability: 26.821573 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Oil