3-[(2-acetamidoethyl)carbamoyl]propanoic acid

• ChemBase ID: 272751
• Molecular Formular: C8H14N2O4
• Molecular Mass: 202.20776
• Monoisotopic Mass: 202.09535694
• SMILES: C(=O)(NCCNC(=O)C)CCC(=O)O
• Canonical SMILES: O=C(CCC(=O)O)NCCNC(=O)C
• InChI: InChI=1S/C8H14N2O4/c1-6(11)9-4-5-10-7(12)2-3-8(13)14/h2-5H2,1H3,(H,9,11)(H,10,12)(H,13,14)
• InChIKey: PMMKDTVDMLMIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-acetamidoethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2-acetamidoethyl)carbamoyl]propanoic acid
• Synonyms: 3-[(2-acetamidoethyl)carbamoyl]propanoic acid

Database IDs

• MDL Number: MFCD09907015
• PubChem SID: 164328661
• PubChem CID: 22689021

CALCULATED PROPERTIES

• Acid pKa: 4.0715756
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.400788
• LogD (pH = 7.4): -5.076479
• Log P: -1.9598867
• Molar Refractivity: 47.6495 cm^3
• Polarizability: 18.563797 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -1.346

Product Information

• Purity: 95%