2-{[(tert-butoxy)carbonyl]amino}-3-ethoxy-3-oxopropanoic acid

• ChemBase ID: 67064
• Molecular Formular: C10H17NO6
• Molecular Mass: 247.24508
• Monoisotopic Mass: 247.10558727
• SMILES: C(=O)(C(C(=O)O)NC(=O)OC(C)(C)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO6/c1-5-16-8(14)6(7(12)13)11-9(15)17-10(2,3)4/h6H,5H2,1-4H3,(H,11,15)(H,12,13)
• InChIKey: JLNKUZUBBRTYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-ethoxy-3-oxopropanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-ethoxy-3-oxopropanoic acid
• Synonyms: 2-((tert-Butoxycarbonyl)amino)-3-ethoxy-3-oxopropanoic acid; 2-tert-Butoxycarbonylaminomalonic acid monoethyl ester

Database IDs

• CAS Number: 137401-45-7
• MDL Number: MFCD09835539
• PubChem SID: 162032800
• PubChem CID: 11011022

CALCULATED PROPERTIES

• Acid pKa: 3.5641503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0882813
• LogD (pH = 7.4): -2.5135756
• Log P: 0.84164184
• Molar Refractivity: 56.3742 cm^3
• Polarizability: 22.54816 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%