3-methyl-2-(thiophen-2-ylformamido)butanoic acid

• ChemBase ID: 249062
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: N(C(=O)c1sccc1)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1cccs1)C
• InChI: InChI=1S/C10H13NO3S/c1-6(2)8(10(13)14)11-9(12)7-4-3-5-15-7/h3-6,8H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: RXZNSDOUKYEHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(thiophen-2-ylformamido)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(thiophen-2-ylformamido)butanoic acid
• Synonyms: 3-methyl-2-[(thien-2-ylcarbonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD03447404
• PubChem SID: 164304972
• PubChem CID: 2771110

CALCULATED PROPERTIES

• Acid pKa: 3.977304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36340213
• LogD (pH = 7.4): -1.2772568
• Log P: 1.8946863
• Molar Refractivity: 56.4971 cm^3
• Polarizability: 21.64972 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%