3-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoic acid

• ChemBase ID: 14833
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: C1(=NC(=O)CS1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC1=NC(=O)CS1
• InChI: InChI=1S/C6H8N2O3S/c9-4-3-12-6(8-4)7-2-1-5(10)11/h1-3H2,(H,10,11)(H,7,8,9)
• InChIKey: KJMVRLYBMMSINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoic acid
• IUPAC Traditional name: 3-[(4-oxo-5H-1,3-thiazol-2-yl)amino]propanoic acid
• Synonyms: 3-(4-Oxo-4,5-dihydro-thiazol-2-ylamino)-propionic acid

Database IDs

• MDL Number: MFCD04113965
• PubChem SID: 160978140
• PubChem CID: 3155966

CALCULATED PROPERTIES

• Acid pKa: 3.8692582
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7588046
• LogD (pH = 7.4): -6.006536
• Log P: -0.667434
• Molar Refractivity: 43.0774 cm^3
• Polarizability: 16.75419 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false