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

• ChemBase ID: 287261
• Molecular Formular: C18H20ClNO4
• Molecular Mass: 349.8087
• Monoisotopic Mass: 349.10808581
• SMILES: Cl.[C@@H](N)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(C[C@H](C(=O)OCc1ccccc1)N)OCc1ccccc1.Cl
• InChI: InChI=1S/C18H19NO4.ClH/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14;/h1-10,16H,11-13,19H2;1H/t16-;/m1./s1
• InChIKey: ILBZEWOOBCRRAP-PKLMIRHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibenzyl (2R)-2-aminobutanedioate hydrochloride
• IUPAC Traditional name: 1,4-dibenzyl (2R)-2-aminobutanedioate hydrochloride
• Synonyms: H-Asp(OBzl)-Obzl HCl

Database IDs

• CAS Number: 6327-59-9
• MDL Number: MFCD01075101
• PubChem SID: 180672792
• PubChem CID: 71463668

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5112077
• LogD (pH = 7.4): 2.4721866
• Log P: 2.5202112
• Molar Refractivity: 85.2961 cm^3
• Polarizability: 34.018562 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%