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

• ChemBase ID: 243720
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(nccs1)C(CC(=O)O)N
• Canonical SMILES: OC(=O)CC(c1nccs1)N
• InChI: InChI=1S/C6H8N2O2S/c7-4(3-5(9)10)6-8-1-2-11-6/h1-2,4H,3,7H2,(H,9,10)
• InChIKey: RYXFYJOVBFTPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(1,3-thiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(1,3-thiazol-2-yl)propanoic acid
• Synonyms: 3-amino-3-(1,3-thiazol-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD06206319
• PubChem SID: 164299630
• PubChem CID: 70397200

CALCULATED PROPERTIES

• Acid pKa: 3.3111985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5057352
• LogD (pH = 7.4): -2.5607555
• Log P: -2.5058427
• Molar Refractivity: 39.5961 cm^3
• Polarizability: 15.77626 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.311

Product Information

• Purity: 95%