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

• ChemBase ID: 52741
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C1(C(NC(=O)OC(C)(C)C)C(=O)O)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)C1CC1
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-7(8(12)13)6-4-5-6/h6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13)
• InChIKey: QFVJNEASAAJIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54256-41-6
• MDL Number: MFCD01861823
• PubChem SID: 162057504
• PubChem CID: 22492146

CALCULATED PROPERTIES

• Acid pKa: 3.9767017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1947071
• LogD (pH = 7.4): -1.8351251
• Log P: 1.3371553
• Molar Refractivity: 52.5637 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%