1,4-dimethyl (2R)-2-aminobutanedioate hydrochloride

• ChemBase ID: 132251
• Molecular Formular: C6H12ClNO4
• Molecular Mass: 197.61678
• Monoisotopic Mass: 197.04548555
• SMILES: COC(=O)C[C@H](C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)C[C@H](C(=O)OC)N.Cl
• InChI: InChI=1S/C6H11NO4.ClH/c1-10-5(8)3-4(7)6(9)11-2;/h4H,3,7H2,1-2H3;1H/t4-;/m1./s1
• InChIKey: PNLXWGDXZOYUKB-PGMHMLKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (2R)-2-aminobutanedioate hydrochloride
• IUPAC Traditional name: 1,4-dimethyl (2R)-2-aminobutanedioate hydrochloride
• Synonyms: D-Aspartic acid dimethyl ester hydrochloride

Database IDs

• CAS Number: 69630-50-8
• MDL Number: MFCD00070384
• PubChem SID: 162226528
• PubChem CID: 51051594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9383881
• LogD (pH = 7.4): -0.9768358
• Log P: -0.92873514
• Molar Refractivity: 36.0709 cm^3
• Polarizability: 14.95779 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3