3-amino-2-methylpropanoic acid

• ChemBase ID: 125058
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: O=C(O)C(C)CN
• Canonical SMILES: CC(C(=O)O)CN
• InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
• InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methylpropanoic acid
• IUPAC Traditional name: (+)-β-aminoisobutyric acid
• Synonyms: 3-Aminoisobutyrate; 3-Aminoisobutyric acid; DL-β-Aminoisobutyric acid; α-Methyl-β-alanine; DL-3-Aminoisobutyric acid; DL-3-Aminoisobutyric acid; 3-amino-2-methylpropanoic acid; DL-β-氨基异丁酸; α-甲基-β-丙氨酸; DL-3-氨基异丁酸; 3-氨基异丁酸

Database IDs

• CAS Number: 144-90-1; 10569-72-9
• EC Number: 205-644-8
• MDL Number: MFCD00008145
• Beilstein Number: 1720958
• PubChem SID: 24853033; 24846156; 162219408
• PubChem CID: 64956
• CHEBI ID: 27389
• Chemspider ID: 58481
• KEGG ID: C05145
• Wikipedia Title: 3-Aminoisobutyric_acid

CALCULATED PROPERTIES

• Acid pKa: 4.174954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6465561
• LogD (pH = 7.4): -2.6306484
• Log P: -2.6306787
• Molar Refractivity: 25.2773 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C; 178-180 °C; 179-182 °C(lit.)
• Hydrophobicity(logP): -2.614

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT); 95%; 98%
• Grade: puriss.
• Ignition Residue: ~0.1%
• Linear Formula: NH2CH2CH(CH3)COOH; NH2CH2-CH(CH3)COOH

DETAILS

Sigma Aldrich - 217794

Packaging
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 217794.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.