ethyl 2-[(carbamoylmethyl)amino]acetate

• ChemBase ID: 264581
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: C(=O)(N)CNCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNCC(=O)N
• InChI: InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-3-5(7)9/h8H,2-4H2,1H3,(H2,7,9)
• InChIKey: WLCXPXJYJJHALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(carbamoylmethyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(carbamoylmethyl)amino]acetate
• Synonyms: ethyl 2-[(carbamoylmethyl)amino]acetate

Database IDs

• MDL Number: MFCD00625354
• PubChem SID: 164320491
• PubChem CID: 28586800

CALCULATED PROPERTIES

• Acid pKa: 15.942949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.661046
• LogD (pH = 7.4): -1.5428876
• Log P: -1.5411525
• Molar Refractivity: 38.2025 cm^3
• Polarizability: 15.367597 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): -0.89

Product Information

• Purity: 95%