1,4-di-tert-butyl (2R)-2-aminobutanedioate hydrochloride

• ChemBase ID: 290046
• Molecular Formular: C12H24ClNO4
• Molecular Mass: 281.77626
• Monoisotopic Mass: 281.13938593
• SMILES: O=C(OC(C)(C)C)[C@H](N)CC(=O)OC(C)(C)C.Cl
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H](C(=O)OC(C)(C)C)N.Cl
• InChI: InChI=1S/C12H23NO4.ClH/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6;/h8H,7,13H2,1-6H3;1H/t8-;/m1./s1
• InChIKey: GVLZIMQSYQDAHB-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-di-tert-butyl (2R)-2-aminobutanedioate hydrochloride
• IUPAC Traditional name: 1,4-di-tert-butyl (2R)-2-aminobutanedioate hydrochloride
• Synonyms: (R)-Di-tert-butyl 2-aminosuccinate hydrochloride

Database IDs

• CAS Number: 135904-71-1
• MDL Number: MFCD09263345
• PubChem SID: 180675577
• PubChem CID: 53229893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17043814
• LogD (pH = 7.4): 1.1311897
• Log P: 1.1791842
• Molar Refractivity: 63.6821 cm^3
• Polarizability: 25.916006 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%