1,1-di-tert-butyl 3-ethyl 3-aminopropane-1,1,3-tricarboxylate

• ChemBase ID: 163755
• Molecular Formular: C16H29NO6
• Molecular Mass: 331.40456
• Monoisotopic Mass: 331.19948765
• SMILES: NC(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C16H29NO6/c1-8-21-14(20)11(17)9-10(12(18)22-15(2,3)4)13(19)23-16(5,6)7/h10-11H,8-9,17H2,1-7H3
• InChIKey: WFLNMRHMSASNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-di-tert-butyl 3-ethyl 3-aminopropane-1,1,3-tricarboxylate
• IUPAC Traditional name: 1,1-di-tert-butyl 3-ethyl 3-aminopropane-1,1,3-tricarboxylate
• Synonyms: 3-Amino-1,1,3-propanetricarboxylic Acid 1,1-Bis(1,1-dimethylethyl) 3-Ethyl Ester; γ-Carboxyglutamic Acid γ,γ-Di-t-butyl 3-Ethyl Ester

Database IDs

• CAS Number: 73538-32-6
• PubChem SID: 162257890
• PubChem CID: 46783604

CALCULATED PROPERTIES

• Acid pKa: 14.141045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13065957
• LogD (pH = 7.4): 1.4250566
• Log P: 1.7052263
• Molar Refractivity: 84.2465 cm^3
• Polarizability: 34.086605 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true