2-[2-(thiophen-2-ylformamido)acetamido]acetic acid

• ChemBase ID: 249461
• Molecular Formular: C9H10N2O4S
• Molecular Mass: 242.2517
• Monoisotopic Mass: 242.03612781
• SMILES: C(=O)(c1sccc1)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)c1cccs1
• InChI: InChI=1S/C9H10N2O4S/c12-7(10-5-8(13)14)4-11-9(15)6-2-1-3-16-6/h1-3H,4-5H2,(H,10,12)(H,11,15)(H,13,14)
• InChIKey: YLXYYBKPVONZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(thiophen-2-ylformamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(thiophen-2-ylformamido)acetamido]acetic acid
• Synonyms: ({[(thien-2-ylcarbonyl)amino]acetyl}amino)acetic acid

Database IDs

• MDL Number: MFCD00761598
• PubChem SID: 164305371
• PubChem CID: 1621380

CALCULATED PROPERTIES

• Acid pKa: 3.611361
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5512536
• LogD (pH = 7.4): -4.0058966
• Log P: -0.6668564
• Molar Refractivity: 55.8111 cm^3
• Polarizability: 21.16277 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 185°C
• Hydrophobicity(logP): 0.015

Product Information

• Purity: 95%