4-methyl-2-(thiophen-2-ylformamido)pentanoic acid

• ChemBase ID: 312235
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)c1sccc1
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)c1cccs1)C
• InChI: InChI=1S/C11H15NO3S/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: LCTAEUBODKGXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(thiophen-2-ylformamido)pentanoic acid
• IUPAC Traditional name: 4-methyl-2-(thiophen-2-ylformamido)pentanoic acid
• Synonyms: N-(2-thienylcarbonyl)leucine

Database IDs

• MDL Number: MFCD08548464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.83065665
• LogD (pH = 7.4): -0.8486795
• Log P: 2.2613013
• Molar Refractivity: 61.1751 cm^3
• Polarizability: 23.473452 Å^3
• Polar Surface Area: 66.4 Å^2