2-(butane-1-sulfonamido)-3-methylbutanoic acid

• ChemBase ID: 279694
• Molecular Formular: C9H19NO4S
• Molecular Mass: 237.31646
• Monoisotopic Mass: 237.10347909
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)CCCC
• Canonical SMILES: CCCCS(=O)(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C9H19NO4S/c1-4-5-6-15(13,14)10-8(7(2)3)9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12)
• InChIKey: JHELFOKTBJWHPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butane-1-sulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(butane-1-sulfonamido)-3-methylbutanoic acid
• Synonyms: 2-[(butylsulfonyl)amino]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD08444782
• PubChem SID: 164335604
• PubChem CID: 16228220

CALCULATED PROPERTIES

• Acid pKa: 3.7480989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6535494
• LogD (pH = 7.4): -2.1857815
• Log P: 1.0987575
• Molar Refractivity: 56.5351 cm^3
• Polarizability: 23.228928 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.038

Product Information

• Purity: 95%