(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoic acid

• ChemBase ID: 77366
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: O=C([C@@H](N)Cc1cscn1)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1cscn1
• InChI: InChI=1S/C6H8N2O2S/c7-5(6(9)10)1-4-2-11-3-8-4/h2-3,5H,1,7H2,(H,9,10)/t5-/m0/s1
• InChIKey: WBZIGVCQRXJYQD-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1,3-thiazol-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(1,3-thiazol-4-yl)propanoic acid
• Synonyms: 3-Thiazol-4-yl-D-alanine; (S)-2-Amino-3-(thiazol-4-yl)propanoic acid

Database IDs

• CAS Number: 119433-80-6; 131896-42-9
• MDL Number: MFCD00079677
• PubChem SID: 162042239
• PubChem CID: 2761495

CALCULATED PROPERTIES

• Acid pKa: 0.7926039
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4972262
• LogD (pH = 7.4): -2.502496
• Log P: -2.4966557
• Molar Refractivity: 39.7469 cm^3
• Polarizability: 15.774673 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%