1,3-dimethyl 2-aminopropanedioate

• ChemBase ID: 80250
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: O=C(C(C(=O)OC)N)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)N
• InChI: InChI=1S/C5H9NO4/c1-9-4(7)3(6)5(8)10-2/h3H,6H2,1-2H3
• InChIKey: MHDFJESNGMDHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-aminopropanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-aminopropanedioate
• Synonyms: dimethyl 2-aminomalonate

Database IDs

• MDL Number: MFCD00829425
• PubChem SID: 162067370
• PubChem CID: 437601

CALCULATED PROPERTIES

• Acid pKa: 11.46181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89728415
• LogD (pH = 7.4): -0.8618789
• Log P: -0.86136943
• Molar Refractivity: 31.5217 cm^3
• Polarizability: 13.146262 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true