ethyl 2-(carbamoylamino)(2-13C)acetate

• ChemBase ID: 170023
• Molecular Formular: C5H10N2O3
• Molecular Mass: 148.13056374
• Monoisotopic Mass: 148.06953192
• SMILES: CCOC(=O)[13CH2][15NH]C(=O)N
• Canonical SMILES: CCOC(=O)[13CH2][15NH]C(=O)N
• InChI: InChI=1S/C5H10N2O3/c1-2-10-4(8)3-7-5(6)9/h2-3H2,1H3,(H3,6,7,9)/i3+1,7+1
• InChIKey: YKPKXMAVLXBQDT-ZEXVBMBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(carbamoylamino)(2-^1^3C)acetate
• IUPAC Traditional name: ethyl 2-(carbamoylamino)(2-^1^3C)acetate
• Synonyms: N-(Aminocarbonyl)glycine-13C,15N Ethyl Ester; N-Carbamoylglycine-13C,15N Ethyl Ester; N-Ethoxycarbonylmethylurea-13C,15N; NSC 8846-13C,15N; Hydantoic Acid-13C,15N Ethyl Ester

Database IDs

• PubChem SID: 164225933
• PubChem CID: 46781708

CALCULATED PROPERTIES

• Acid pKa: 14.725682
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1594725
• LogD (pH = 7.4): -1.1594725
• Log P: -1.1594725
• Molar Refractivity: 33.6416 cm^3
• Polarizability: 13.193928 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H674882

Labelled hydantoin derivatives.

REFERENCES

• Lewis, H.B., et al.: J. Biol. Chem., 13 347 (1913)