5-benzyl 1-tert-butyl (2S)-2-aminopentanedioate hydrochloride

• ChemBase ID: 293527
• Molecular Formular: C16H24ClNO4
• Molecular Mass: 329.81906
• Monoisotopic Mass: 329.13938593
• SMILES: N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.Cl
• Canonical SMILES: N[C@H](C(=O)OC(C)(C)C)CCC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C16H23NO4.ClH/c1-16(2,3)21-15(19)13(17)9-10-14(18)20-11-12-7-5-4-6-8-12;/h4-8,13H,9-11,17H2,1-3H3;1H/t13-;/m0./s1
• InChIKey: TWBZXIOAVCJDKR-ZOWNYOTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl 1-tert-butyl (2S)-2-aminopentanedioate hydrochloride
• IUPAC Traditional name: 5-benzyl 1-tert-butyl (2S)-2-aminopentanedioate hydrochloride
• Synonyms: H-Glu(OBzl)-OtBu HCl

Database IDs

• CAS Number: 105590-97-4
• MDL Number: MFCD00038897
• PubChem SID: 180679058
• PubChem CID: 56777356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2805977
• LogD (pH = 7.4): 1.8467638
• Log P: 2.1383588
• Molar Refractivity: 79.2441 cm^3
• Polarizability: 31.79958 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%