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

• ChemBase ID: 274788
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(C[C@@H](C(=O)O)N)nccs1
• Canonical SMILES: OC(=O)[C@H](Cc1nccs1)N
• InChI: InChI=1S/C6H8N2O2S/c7-4(6(9)10)3-5-8-1-2-11-5/h1-2,4H,3,7H2,(H,9,10)/t4-/m0/s1
• InChIKey: PXFXXRSFSGRBRT-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09841942
• PubChem SID: 164330698
• PubChem CID: 7017952

CALCULATED PROPERTIES

• Acid pKa: 0.7815776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5058641
• LogD (pH = 7.4): -2.5124125
• Log P: -2.5050976
• Molar Refractivity: 39.5961 cm^3
• Polarizability: 15.776079 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.212

Product Information

• Purity: 95%