2-methyl-2-(thiophen-2-ylformamido)propanoic acid

• ChemBase ID: 312067
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: C(=O)(NC(C(=O)O)(C)C)c1sccc1
• Canonical SMILES: OC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C9H11NO3S/c1-9(2,8(12)13)10-7(11)6-4-3-5-14-6/h3-5H,1-2H3,(H,10,11)(H,12,13)
• InChIKey: CPMQRAFXMUYGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(thiophen-2-ylformamido)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(thiophen-2-ylformamido)propanoic acid
• Synonyms: 2-methyl-N-(2-thienylcarbonyl)alanine

Database IDs

• CAS Number: 915922-56-4
• MDL Number: MFCD08691799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23983428
• LogD (pH = 7.4): -1.8116174
• Log P: 1.439957
• Molar Refractivity: 52.2148 cm^3
• Polarizability: 19.829315 Å^3
• Polar Surface Area: 66.4 Å^2