2-(2,5-dimethylbenzenesulfonamido)-3-methylbutanoic acid

• ChemBase ID: 297253
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: Cc1ccc(c(c1)S(=O)(=O)NC(C(C)C)C(=O)O)C
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1cc(C)ccc1C)C
• InChI: InChI=1S/C13H19NO4S/c1-8(2)12(13(15)16)14-19(17,18)11-7-9(3)5-6-10(11)4/h5-8,12,14H,1-4H3,(H,15,16)
• InChIKey: RSFWLMSKHBUENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylbenzenesulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(2,5-dimethylbenzenesulfonamido)-3-methylbutanoic acid
• Synonyms: N-(2,5-Dimethylphenylsulfonyl)-DL-valine

Database IDs

• CAS Number: 1009346-46-6
• MDL Number: MFCD04444228
• PubChem SID: 180682784
• PubChem CID: 6916161

CALCULATED PROPERTIES

• Acid pKa: 3.457201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73125255
• LogD (pH = 7.4): -0.6240661
• Log P: 2.764038
• Molar Refractivity: 72.7691 cm^3
• Polarizability: 28.897167 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-122°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%