2-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 235489
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: c1(noc(c1)C)NC(=O)CSCC(=O)O
• Canonical SMILES: Cc1cc(no1)NC(=O)CSCC(=O)O
• InChI: InChI=1S/C8H10N2O4S/c1-5-2-6(10-14-5)9-7(11)3-15-4-8(12)13/h2H,3-4H2,1H3,(H,12,13)(H,9,10,11)
• InChIKey: NCHMGTZBZZBPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: ({2-[(5-methylisoxazol-3-yl)amino]-2-oxoethyl}thio)acetic acid

Database IDs

• MDL Number: MFCD00096559
• PubChem SID: 164291399
• PubChem CID: 341160

CALCULATED PROPERTIES

• Acid pKa: 3.5835516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7615274
• LogD (pH = 7.4): -3.1990607
• Log P: 0.14974448
• Molar Refractivity: 56.5386 cm^3
• Polarizability: 20.4269 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.067

Product Information

• Purity: 95%