4-benzyl 1-tert-butyl (2S)-2-aminobutanedioate hydrochloride

• ChemBase ID: 287262
• Molecular Formular: C15H22ClNO4
• Molecular Mass: 315.79248
• Monoisotopic Mass: 315.12373587
• SMILES: O=C(OC(C)(C)C)[C@@H](N)CC(=O)OCc1ccccc1.Cl
• Canonical SMILES: N[C@H](C(=O)OC(C)(C)C)CC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C15H21NO4.ClH/c1-15(2,3)20-14(18)12(16)9-13(17)19-10-11-7-5-4-6-8-11;/h4-8,12H,9-10,16H2,1-3H3;1H/t12-;/m0./s1
• InChIKey: YSDLFDMXCRFHTQ-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl 1-tert-butyl (2S)-2-aminobutanedioate hydrochloride
• IUPAC Traditional name: 4-benzyl 1-tert-butyl (2S)-2-aminobutanedioate hydrochloride
• Synonyms: (S)-4-Benzyl 1-tert-butyl 2-aminosuccinate hydrochloride

Database IDs

• CAS Number: 94347-11-2
• PubChem SID: 180672793
• PubChem CID: 56777343

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.8017026
• Log P: 1.8496977
• Molar Refractivity: 74.4891 cm^3
• Polarizability: 29.9611 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.840947

PROPERTIES

Product Information

• Purity: 95+%