(3S)-3-amino-3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 812799
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: C(=O)(C[C@@H](c1sccc1)N)O
• Canonical SMILES: OC(=O)C[C@@H](c1cccs1)N
• InChI: InChI=1S/C7H9NO2S/c8-5(4-7(9)10)6-2-1-3-11-6/h1-3,5H,4,8H2,(H,9,10)/t5-/m0/s1
• InChIKey: GYAYLYLPTPXESE-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(thiophen-2-yl)propanoic acid
• Synonyms: (S)-3-AMINO-3-(2-THIENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 131829-50-0

CALCULATED PROPERTIES

• Acid pKa: 4.132462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4900001
• LogD (pH = 7.4): -1.4800475
• Log P: -1.4773291
• Molar Refractivity: 41.8755 cm^3
• Polarizability: 16.59244 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%