2-{[(tert-butoxy)carbonyl](2-methoxyethyl)amino}acetic acid

• ChemBase ID: 274944
• Molecular Formular: C10H19NO5
• Molecular Mass: 233.26156
• Monoisotopic Mass: 233.12632271
• SMILES: C(=O)(N(CC(=O)O)CCOC)OC(C)(C)C
• Canonical SMILES: COCCN(C(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C10H19NO5/c1-10(2,3)16-9(14)11(5-6-15-4)7-8(12)13/h5-7H2,1-4H3,(H,12,13)
• InChIKey: DZQSFFPNXSRALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl](2-methoxyethyl)amino}acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)(2-methoxyethyl)amino]acetic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl](2-methoxyethyl)amino}acetic acid

Database IDs

• MDL Number: MFCD14687432
• PubChem SID: 164330854
• PubChem CID: 54593434

CALCULATED PROPERTIES

• Acid pKa: 4.0178213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97105694
• LogD (pH = 7.4): -2.6274364
• Log P: 0.52132237
• Molar Refractivity: 56.8166 cm^3
• Polarizability: 22.387972 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%