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

• ChemBase ID: 169372
• Molecular Formular: C17H29NO7
• Molecular Mass: 359.41466
• Monoisotopic Mass: 359.19440227
• SMILES: N(C(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCC)C=O
• Canonical SMILES: CCOC(=O)C(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC=O
• InChI: InChI=1S/C17H29NO7/c1-8-23-15(22)12(18-10-19)9-11(13(20)24-16(2,3)4)14(21)25-17(5,6)7/h10-12H,8-9H2,1-7H3,(H,18,19)
• InChIKey: KFHAYIBPFYQHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75117-30-5
• PubChem SID: 162263504
• PubChem CID: 46783724

CALCULATED PROPERTIES

• Acid pKa: 12.629173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.475374
• LogD (pH = 7.4): 1.4753718
• Log P: 1.4753742
• Molar Refractivity: 89.1998 cm^3
• Polarizability: 35.671356 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true