2-[3,5-bis(methoxycarbonyl)-4-methylthiophene-2-sulfonamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 233031
• Molecular Formular: C14H19NO8S3
• Molecular Mass: 425.49756
• Monoisotopic Mass: 425.02727957
• SMILES: c1(S(=O)(=O)NC(C(=O)O)CCSC)c(c(c(s1)C(=O)OC)C)C(=O)OC
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1sc(c(c1C(=O)OC)C)C(=O)OC
• InChI: InChI=1S/C14H19NO8S3/c1-7-9(12(18)22-2)14(25-10(7)13(19)23-3)26(20,21)15-8(11(16)17)5-6-24-4/h8,15H,5-6H2,1-4H3,(H,16,17)
• InChIKey: YTJKBBDBJDDGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(methoxycarbonyl)-4-methylthiophene-2-sulfonamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[3,5-bis(methoxycarbonyl)-4-methylthiophene-2-sulfonamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-({[3,5-bis(methoxycarbonyl)-4-methylthien-2-yl]sulfonyl}amino)-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD04632070
• PubChem SID: 164288941
• PubChem CID: 3806169

CALCULATED PROPERTIES

• Acid pKa: 2.9900472
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3767034
• LogD (pH = 7.4): -1.6535406
• Log P: 2.1003811
• Molar Refractivity: 95.9214 cm^3
• Polarizability: 38.061043 Å^3
• Polar Surface Area: 136.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%