2-[methyl({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl})amino]acetic acid

• ChemBase ID: 120792
• Molecular Formular: C8H12N4O3S
• Molecular Mass: 244.27088
• Monoisotopic Mass: 244.06301126
• SMILES: c1(sc(nn1)C)NC(=O)CN(CC(=O)O)C
• Canonical SMILES: CN(CC(=O)O)CC(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C8H12N4O3S/c1-5-10-11-8(16-5)9-6(13)3-12(2)4-7(14)15/h3-4H2,1-2H3,(H,14,15)(H,9,11,13)
• InChIKey: ZRCPFKKEEYWCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl})amino]acetic acid
• IUPAC Traditional name: [methyl({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl})amino]acetic acid
• Synonyms: 2-(methyl(2-((5-methyl-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)amino)acetic acid

Database IDs

• PubChem SID: 162215145
• PubChem CID: 56723864

CALCULATED PROPERTIES

• Acid pKa: 2.4663744
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2059085
• LogD (pH = 7.4): -4.1892586
• Log P: -3.0616612
• Molar Refractivity: 59.6798 cm^3
• Polarizability: 21.687853 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true