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

• ChemBase ID: 796507
• Molecular Formular: C19H22ClNO4
• Molecular Mass: 363.83528
• Monoisotopic Mass: 363.12373587
• SMILES: Cl.C(=O)([C@H](CCC(=O)OCc1ccccc1)N)OCc1ccccc1
• Canonical SMILES: O=C(CC[C@@H](C(=O)OCc1ccccc1)N)OCc1ccccc1.Cl
• InChI: InChI=1S/C19H21NO4.ClH/c20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15;/h1-10,17H,11-14,20H2;1H/t17-;/m0./s1
• InChIKey: GRGJVECUQLAEDM-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibenzyl (2S)-2-aminopentanedioate hydrochloride
• IUPAC Traditional name: 1,5-dibenzyl (2S)-2-aminopentanedioate hydrochloride
• Synonyms: (S)-Dibenzyl 2-aMinopentanedioate hydrochloride

Database IDs

• CAS Number: 4561-10-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9508507
• LogD (pH = 7.4): 2.5171392
• Log P: 2.8088722
• Molar Refractivity: 90.0511 cm^3
• Polarizability: 35.859703 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%