4-(methylsulfanyl)-2-[(3,4,5-trimethoxyphenyl)formamido]butanoic acid

• ChemBase ID: 233543
• Molecular Formular: C15H21NO6S
• Molecular Mass: 343.39534
• Monoisotopic Mass: 343.1089584
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C15H21NO6S/c1-20-11-7-9(8-12(21-2)13(11)22-3)14(17)16-10(15(18)19)5-6-23-4/h7-8,10H,5-6H2,1-4H3,(H,16,17)(H,18,19)
• InChIKey: FKXYMQMLJGBMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-[(3,4,5-trimethoxyphenyl)formamido]butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-[(3,4,5-trimethoxyphenyl)formamido]butanoic acid
• Synonyms: 4-(methylthio)-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD01250131
• PubChem SID: 164289453
• PubChem CID: 3755390

CALCULATED PROPERTIES

• Acid pKa: 3.187683
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0161644
• LogD (pH = 7.4): -2.1748662
• Log P: 1.2727243
• Molar Refractivity: 87.0899 cm^3
• Polarizability: 33.605183 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%