3-[(2-carboxyethyl)(methyl)amino]propanoic acid

• ChemBase ID: 59395
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: C(=O)(CCN(CCC(=O)O)C)O
• Canonical SMILES: CN(CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C7H13NO4/c1-8(4-2-6(9)10)5-3-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)
• InChIKey: IPQKIOGNAKWLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-carboxyethyl)(methyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-carboxyethyl)(methyl)amino]propanoic acid
• Synonyms: N-(2-Carboxyethyl)-N-methyl-beta-alanine

Database IDs

• MDL Number: MFCD16301579
• PubChem SID: 162064158
• PubChem CID: 13451325

CALCULATED PROPERTIES

• Acid pKa: 3.0843253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.7821765
• LogD (pH = 7.4): -6.3594174
• Log P: -3.4017253
• Molar Refractivity: 41.5561 cm^3
• Polarizability: 16.30556 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false