3-[(2H3)methylamino]propanoic acid

• ChemBase ID: 173238
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: N(CCC(=O)O)C
• Canonical SMILES: CNCCC(=O)O
• InChI: InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
• InChIKey: VDIPNVCWMXZNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(^2H₃)methylamino]propanoic acid
• IUPAC Traditional name: 3-[(^2H₃)methylamino]propanoic acid
• Synonyms: N-Methyl-β-aminopropionic Acid-d3; 3-(Methylamino)propionic acid-d3; N-Methyl-β-alanine-d3

Database IDs

• PubChem SID: 164229148
• PubChem CID: 46782182

CALCULATED PROPERTIES

• Acid pKa: 3.946512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9590614
• LogD (pH = 7.4): -2.9497988
• Log P: -2.949666
• Molar Refractivity: 25.4774 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M276577

Parakeratosis inhibitor, commonly found in skin care products to shrink pores.

REFERENCES

• Slon-Usakiewicz, J., et al.: Biochem., 36, 13494 (1997)
• Rathinasabapathi, B., et al.: J. Plant Physiol., 159, 671 (1997)
• Raman, S., et al.: Plant Physiol., 132, 1642 (1997)