2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetic acid

• ChemBase ID: 178483
• Molecular Formular: C15H26N2O7
• Molecular Mass: 346.37614
• Monoisotopic Mass: 346.17400118
• SMILES: C(C(=O)NCCC(=O)OC(C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CCNC(=O)C(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H26N2O7/c1-14(2,3)23-9(18)7-8-16-11(19)10(12(20)21)17-13(22)24-15(4,5)6/h10H,7-8H2,1-6H3,(H,16,19)(H,17,22)(H,20,21)
• InChIKey: NZEKPZITRNDROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: 2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-[(tert-butoxycarbonyl)amino]acetic acid
• Synonyms: 2-Carboxy-N-[(1,1-dimethylethoxy)carbonyl]glycyl-β-alanine 2-(1,1-Dimethylethyl) Ester; 2,2,13,13-Tetramethyl-4,7,11-trioxo-3,12-dioxa-5,8-diazatetradecane-6-carboxylic Acid

Database IDs

• CAS Number: 1076199-43-3
• PubChem SID: 164234393
• PubChem CID: 45040509

CALCULATED PROPERTIES

• Acid pKa: 3.2896447
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.522154
• LogD (pH = 7.4): -2.7577386
• Log P: 0.67052305
• Molar Refractivity: 82.9341 cm^3
• Polarizability: 32.95167 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide; Dimethylformamide; Ethyl Acetate
• Apperance: White Solid