2-{[(tert-butoxy)carbonyl]amino}-2-(oxolan-3-yl)acetic acid

• ChemBase ID: 812231
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: C(C(=O)O)(C1COCC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C1COCC1)C(=O)O
• InChI: InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-8(9(13)14)7-4-5-16-6-7/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: UKIWAWYDWRFUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(oxolan-3-yl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](oxolan-3-yl)acetic acid
• Synonyms: [(TERT-BUTOXYCARBONYL)AMINO](TETRAHYDROFURAN-3-YL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8965175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0336992
• LogD (pH = 7.4): -2.640034
• Log P: 0.575353
• Molar Refractivity: 59.2154 cm^3
• Polarizability: 23.503712 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%