2-amino-5-(tert-butoxy)-4-[(tert-butoxy)carbonyl]-5-oxopentanoic acid

• ChemBase ID: 163754
• Molecular Formular: C14H25NO6
• Molecular Mass: 303.3514
• Monoisotopic Mass: 303.16818753
• SMILES: NC(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: NC(C(=O)O)CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H25NO6/c1-13(2,3)20-11(18)8(7-9(15)10(16)17)12(19)21-14(4,5)6/h8-9H,7,15H2,1-6H3,(H,16,17)
• InChIKey: QGYDDDZJFUWBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(tert-butoxy)-4-[(tert-butoxy)carbonyl]-5-oxopentanoic acid
• IUPAC Traditional name: 2-amino-5-(tert-butoxy)-4-(tert-butoxycarbonyl)-5-oxopentanoic acid
• Synonyms: 3-Amino-1,1,3-propanetricarboxylic Acid 1,1-Bis(1,1-dimethylethyl) Ester; γ-Carboxyglutamic Acid γ,γ-Di-t-butyl Ester

Database IDs

• CAS Number: 56877-44-2
• PubChem SID: 162257889
• PubChem CID: 46783742

CALCULATED PROPERTIES

• Acid pKa: 2.213075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.59322757
• LogD (pH = 7.4): -0.5963531
• Log P: -0.59319186
• Molar Refractivity: 74.7288 cm^3
• Polarizability: 30.187872 Å^3
• Polar Surface Area: 115.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true