1,4-diethyl (2S)-2-aminobutanedioate hydrochloride

• ChemBase ID: 795717
• Molecular Formular: C8H16ClNO4
• Molecular Mass: 225.66994
• Monoisotopic Mass: 225.07678568
• SMILES: Cl.N[C@@H](CC(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C[C@@H](C(=O)OCC)N.Cl
• InChI: InChI=1S/C8H15NO4.ClH/c1-3-12-7(10)5-6(9)8(11)13-4-2;/h6H,3-5,9H2,1-2H3;1H/t6-;/m0./s1
• InChIKey: AJOXZAAREAYBQR-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl (2S)-2-aminobutanedioate hydrochloride
• IUPAC Traditional name: 1,4-diethyl (2S)-2-aminobutanedioate hydrochloride
• Synonyms: L-Aspartic acid diethyl ester hydrochloride

Database IDs

• CAS Number: 16115-68-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2244718
• LogD (pH = 7.4): -0.2631847
• Log P: -0.2151192
• Molar Refractivity: 45.5681 cm^3
• Polarizability: 18.597557 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%