2-(2-acetamidoacetamido)acetic acid

• ChemBase ID: 260953
• Molecular Formular: C6H10N2O4
• Molecular Mass: 174.1546
• Monoisotopic Mass: 174.06405681
• SMILES: C(=O)(NCC(=O)O)CNC(=O)C
• Canonical SMILES: O=C(CNC(=O)C)NCC(=O)O
• InChI: InChI=1S/C6H10N2O4/c1-4(9)7-2-5(10)8-3-6(11)12/h2-3H2,1H3,(H,7,9)(H,8,10)(H,11,12)
• InChIKey: ZCASHLUDUSAKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetamidoacetamido)acetic acid
• IUPAC Traditional name: (2-acetamidoacetamido)acetic acid
• Synonyms: 2-(2-acetamidoacetamido)acetic acid

Database IDs

• CAS Number: 5687-48-9
• MDL Number: MFCD00037788
• PubChem SID: 164316863
• PubChem CID: 97591

CALCULATED PROPERTIES

• Acid pKa: 3.691809
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.240634
• LogD (pH = 7.4): -5.7426686
• Log P: -2.4339123
• Molar Refractivity: 38.2507 cm^3
• Polarizability: 14.951302 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -1.474

Product Information

• Purity: 95%