methyl 3-[(2H3)methyl(nitroso)amino]propanoate

• ChemBase ID: 175481
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: C(CC(=O)OC)N(C)N=O
• Canonical SMILES: O=NN(CCC(=O)OC)C
• InChI: InChI=1S/C5H10N2O3/c1-7(6-9)4-3-5(8)10-2/h3-4H2,1-2H3
• InChIKey: NXZQLRDBZJJVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(^2H₃)methyl(nitroso)amino]propanoate
• IUPAC Traditional name: methyl 3-[(^2H₃)methyl(nitroso)amino]propanoate
• Synonyms: 3-(Methylnitrosoamino)-propanoic Acid-d3 Methyl Ester; N-Methyl-N-nitroso-β-alanine-d3 Methyl Ester; N-Nitroso-N-methyl-3-aminopropionic Acid-d3, Methyl Ester

Database IDs

• PubChem SID: 164231391
• PubChem CID: 71751135

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10109637
• LogD (pH = 7.4): -0.10050369
• Log P: -0.100496076
• Molar Refractivity: 35.6036 cm^3
• Polarizability: 13.306034 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N529252

The methyl ester of the N-nitrosamino acid, N-nitroso-N-methylaminopropionic acid isolated from various tobacco products. The occurence of N-nitrosamino acids such as N-nitroso-N-methylaminopropionic acid, is highly correlated with levels of tobacco-spec

REFERENCES

• Ohshima, H., et al.: Cancer Lett., 26, 153, (1985)