(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(furan-2-yl)acetic acid

• ChemBase ID: 813407
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: [C@H](C(=O)O)(c1occc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1ccco1)C(=O)O
• InChI: InChI=1S/C11H15NO5/c1-11(2,3)17-10(15)12-8(9(13)14)7-5-4-6-16-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)/t8-/m1/s1
• InChIKey: SWBITFSIZYXJEV-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(furan-2-yl)acetic acid
• IUPAC Traditional name: (R)-[(tert-butoxycarbonyl)amino](furan-2-yl)acetic acid
• Synonyms: (R)-TERT-BUTOXYCARBONYLAMINO-FURAN-2-YL-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8068404
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35429144
• LogD (pH = 7.4): -1.9179314
• Log P: 1.3412979
• Molar Refractivity: 57.6252 cm^3
• Polarizability: 22.63597 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%