1,5-diethyl (2S)-2-aminopentanedioate hydrochloride

• ChemBase ID: 797330
• Molecular Formular: C9H18ClNO4
• Molecular Mass: 239.69652
• Monoisotopic Mass: 239.09243574
• SMILES: Cl.N[C@@H](CCC(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC[C@@H](C(=O)OCC)N.Cl
• InChI: InChI=1S/C9H17NO4.ClH/c1-3-13-8(11)6-5-7(10)9(12)14-4-2;/h7H,3-6,10H2,1-2H3;1H/t7-;/m0./s1
• InChIKey: WSEQLMQNPBNMSL-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl (2S)-2-aminopentanedioate hydrochloride
• IUPAC Traditional name: 1,5-diethyl (2S)-2-aminopentanedioate hydrochloride
• Synonyms: L-GlutaMic acid diethyl ester hydrochloride

Database IDs

• CAS Number: 1118-89-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7848333
• LogD (pH = 7.4): -0.21837899
• Log P: 0.073542
• Molar Refractivity: 50.3231 cm^3
• Polarizability: 20.423367 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%