2-amino-4-oxo-4-(thiophen-2-yl)butanoic acid

• ChemBase ID: 200063
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(C(=O)CC(C(=O)O)N)sccc1
• Canonical SMILES: OC(=O)C(CC(=O)c1cccs1)N
• InChI: InChI=1S/C8H9NO3S/c9-5(8(11)12)4-6(10)7-2-1-3-13-7/h1-3,5H,4,9H2,(H,11,12)
• InChIKey: XUGCZDJCOYYMLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-oxo-4-(thiophen-2-yl)butanoic acid
• IUPAC Traditional name: 2-amino-4-oxo-4-(thiophen-2-yl)butanoic acid

Database IDs

• PubChem SID: 164255973
• PubChem CID: 12618364

CALCULATED PROPERTIES

• Acid pKa: 1.9852701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8154559
• LogD (pH = 7.4): -1.8262699
• Log P: -1.8155975
• Molar Refractivity: 47.2397 cm^3
• Polarizability: 18.555262 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds