4-methanesulfonyl-2-[(2-methoxyphenyl)formamido]butanoic acid

• ChemBase ID: 251589
• Molecular Formular: C13H17NO6S
• Molecular Mass: 315.34218
• Monoisotopic Mass: 315.07765827
• SMILES: C(=O)(c1c(OC)cccc1)NC(C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: COc1ccccc1C(=O)NC(C(=O)O)CCS(=O)(=O)C
• InChI: InChI=1S/C13H17NO6S/c1-20-11-6-4-3-5-9(11)12(15)14-10(13(16)17)7-8-21(2,18)19/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: DDTVYRVUEMUBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-[(2-methoxyphenyl)formamido]butanoic acid
• IUPAC Traditional name: 4-methanesulfonyl-2-[(2-methoxyphenyl)formamido]butanoic acid
• Synonyms: 2-[(2-methoxybenzoyl)amino]-4-(methylsulfonyl)butanoic acid

Database IDs

• MDL Number: MFCD08691093
• PubChem SID: 164307499
• PubChem CID: 16226911

CALCULATED PROPERTIES

• Acid pKa: 3.177915
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9785526
• LogD (pH = 7.4): -4.129769
• Log P: -0.6805172
• Molar Refractivity: 75.6726 cm^3
• Polarizability: 29.732172 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.878

Product Information

• Purity: 95%