4-methyl-2-(thiophene-2-sulfonamido)pentanoic acid

• ChemBase ID: 113673
• Molecular Formular: C10H15NO4S2
• Molecular Mass: 277.3604
• Monoisotopic Mass: 277.04424997
• SMILES: S(=O)(=O)(c1sccc1)NC(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)NS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C10H15NO4S2/c1-7(2)6-8(10(12)13)11-17(14,15)9-4-3-5-16-9/h3-5,7-8,11H,6H2,1-2H3,(H,12,13)
• InChIKey: GUFIXTKYQDLBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(thiophene-2-sulfonamido)pentanoic acid
• IUPAC Traditional name: 4-methyl-2-(thiophene-2-sulfonamido)pentanoic acid
• Synonyms: N-(2-thienylsulfonyl)leucine

Database IDs

• MDL Number: MFCD04214840
• PubChem SID: 162099259
• PubChem CID: 2948004

CALCULATED PROPERTIES

• Acid pKa: 3.4350445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0039701518
• LogD (pH = 7.4): -1.3587412
• Log P: 2.0502484
• Molar Refractivity: 63.6304 cm^3
• Polarizability: 25.99299 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.895

Product Information

• Purity: 95+%