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

• ChemBase ID: 294376
• Molecular Formular: C14H25NO6
• Molecular Mass: 303.3514
• Monoisotopic Mass: 303.16818753
• SMILES: C(C(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H25NO6/c1-13(2,3)20-11(18)9(7-8-10(16)17)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,16,17)
• InChIKey: YMOYURYWGUWMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
• IUPAC Traditional name: 5-(tert-butoxy)-4-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acid
• Synonyms: Boc-Glu-OtBu; Boc-Glu-OtBu; N-Boc-L-glutamic acid 1-tert-butyl ester

Database IDs

• CAS Number: 24277-39-2
• MDL Number: MFCD00038273
• Beilstein Number: 3653769
• PubChem SID: 180679907
• PubChem CID: 295484

CALCULATED PROPERTIES

• Acid pKa: 4.451002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6753655
• LogD (pH = 7.4): -1.0880824
• Log P: 1.760089
• Molar Refractivity: 74.7354 cm^3
• Polarizability: 29.820028 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 99%