7-ethyl 1-methyl 2-(2-{[(tert-butoxy)carbonyl]amino}propanoyl)heptanedioate

• ChemBase ID: 162531
• Molecular Formular: C18H31NO7
• Molecular Mass: 373.44124
• Monoisotopic Mass: 373.21005234
• SMILES: C(C(=O)C(CCCCC(=O)OCC)C(=O)OC)(NC(=O)OC(C)(C)C)C
• Canonical SMILES: CCOC(=O)CCCCC(C(=O)C(NC(=O)OC(C)(C)C)C)C(=O)OC
• InChI: InChI=1S/C18H31NO7/c1-7-25-14(20)11-9-8-10-13(16(22)24-6)15(21)12(2)19-17(23)26-18(3,4)5/h12-13H,7-11H2,1-6H3,(H,19,23)
• InChIKey: QJOWBWKFPGEJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl 1-methyl 2-(2-{[(tert-butoxy)carbonyl]amino}propanoyl)heptanedioate
• IUPAC Traditional name: 7-ethyl 1-methyl 2-{2-[(tert-butoxycarbonyl)amino]propanoyl}heptanedioate
• Synonyms: 2-[2-[[(1,1-Dimethylethoxy)carbonyl]amino]-1-oxopropyl]heptanedioic Acid 7-Ethyl 1-Methyl Ester; 2-[2-(N-Boc-amino)propionyl]heptanedioic Acid 7-Ethyl Ester 1-Methyl Ester

Database IDs

• CAS Number: 1076199-19-3
• PubChem SID: 162256666
• PubChem CID: 46780853

CALCULATED PROPERTIES

• Acid pKa: 11.742807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0181885
• LogD (pH = 7.4): 3.0181692
• Log P: 2.7848554
• Molar Refractivity: 94.1962 cm^3
• Polarizability: 37.497868 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Clear Liquid

REFERENCES

• Birch, O.M., et al.: J. Biol. Chem., 270, 19 (1995)