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

• ChemBase ID: 280470
• Molecular Formular: C12H15NO8S2
• Molecular Mass: 365.3794
• Monoisotopic Mass: 365.02390845
• SMILES: c1(S(=O)(=O)N[C@H](C(=O)O)C)c(c(c(s1)C(=O)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)c(sc1S(=O)(=O)N[C@H](C(=O)O)C)C(=O)OC
• InChI: InChI=1S/C12H15NO8S2/c1-5-7(10(16)20-3)12(22-8(5)11(17)21-4)23(18,19)13-6(2)9(14)15/h6,13H,1-4H3,(H,14,15)/t6-/m0/s1
• InChIKey: ZIZJPORRLBDXKM-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863534
• PubChem SID: 180666001
• PubChem CID: 1582767

CALCULATED PROPERTIES

• Acid pKa: 2.7373943
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2512708
• LogD (pH = 7.4): -2.3276434
• Log P: 1.4489529
• Molar Refractivity: 78.8327 cm^3
• Polarizability: 31.392286 Å^3
• Polar Surface Area: 136.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.188

Product Information

• Purity: 95%