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

• ChemBase ID: 276653
• Molecular Formular: C9H13N3O4S
• Molecular Mass: 259.28222
• Monoisotopic Mass: 259.06267691
• SMILES: c1(noc(c1)C)NC(=O)CSCC(C(=O)O)N
• Canonical SMILES: Cc1cc(no1)NC(=O)CSCC(C(=O)O)N
• InChI: InChI=1S/C9H13N3O4S/c1-5-2-7(12-16-5)11-8(13)4-17-3-6(10)9(14)15/h2,6H,3-4,10H2,1H3,(H,14,15)(H,11,12,13)
• InChIKey: RXNJWHDLTHHRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12410612
• PubChem SID: 164332563
• PubChem CID: 43385311

CALCULATED PROPERTIES

• Acid pKa: 1.750934
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6459024
• LogD (pH = 7.4): -2.6606534
• Log P: -2.64591
• Molar Refractivity: 64.2893 cm^3
• Polarizability: 23.763262 Å^3
• Polar Surface Area: 118.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -2.245

Product Information

• Purity: 95%