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

• ChemBase ID: 236069
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: c1(noc(c1)C)NC(=O)C(SCC(=O)O)C
• Canonical SMILES: CC(C(=O)Nc1cc(on1)C)SCC(=O)O
• InChI: InChI=1S/C9H12N2O4S/c1-5-3-7(11-15-5)10-9(14)6(2)16-4-8(12)13/h3,6H,4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: ZBEXNNBFUQYXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06342768
• PubChem SID: 164291979
• PubChem CID: 3861962

CALCULATED PROPERTIES

• Acid pKa: 3.7256587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0555438
• LogD (pH = 7.4): -2.576546
• Log P: 0.7185087
• Molar Refractivity: 61.0325 cm^3
• Polarizability: 22.240261 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.242

Product Information

• Purity: 95%