methyl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 39617
• Molecular Formular: C14H21NO4S
• Molecular Mass: 299.38584
• Monoisotopic Mass: 299.11912916
• SMILES: S(=O)(=O)(NC(C(=O)OC)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C(NS(=O)(=O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C14H21NO4S/c1-10(2)9-13(14(16)19-4)15-20(17,18)12-7-5-11(3)6-8-12/h5-8,10,13,15H,9H2,1-4H3
• InChIKey: ZUVVLBGWTRIOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: methyl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• Synonyms: Methyl 4-methyl-2-{[(4-methylphenyl)sulfonyl]-amino}pentanoate; methyl 4-methyl-2-{[(4-methylphenyl)sulfonyl]amino}pentanoate

Database IDs

• CAS Number: 51220-84-9; 68305-83-9,51220-84-9
• MDL Number: MFCD00664346
• PubChem SID: 161002924
• PubChem CID: 2765032

CALCULATED PROPERTIES

• Acid pKa: 10.361561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7631204
• LogD (pH = 7.4): 2.7627056
• Log P: 2.763126
• Molar Refractivity: 77.175 cm^3
• Polarizability: 31.048664 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56 °C; 54-56.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%