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

• ChemBase ID: 233847
• Molecular Formular: C18H19NO8S2
• Molecular Mass: 441.47536
• Monoisotopic Mass: 441.05520857
• SMILES: c1(S(=O)(=O)NC(C(=O)O)Cc2ccccc2)c(c(c(s1)C(=O)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)c(sc1S(=O)(=O)NC(C(=O)O)Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C18H19NO8S2/c1-10-13(16(22)26-2)18(28-14(10)17(23)27-3)29(24,25)19-12(15(20)21)9-11-7-5-4-6-8-11/h4-8,12,19H,9H2,1-3H3,(H,20,21)
• InChIKey: YZFPWJFROOBFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04625496
• PubChem SID: 164289757
• PubChem CID: 3682002

CALCULATED PROPERTIES

• Acid pKa: 3.0862484
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7164621
• LogD (pH = 7.4): -0.63658416
• Log P: 3.1052792
• Molar Refractivity: 103.4517 cm^3
• Polarizability: 40.803368 Å^3
• Polar Surface Area: 136.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.526

Product Information

• Purity: 95%