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

• ChemBase ID: 813368
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: C(=O)(CC(C1OCCC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CC(C1CCCO1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-8(7-10(14)15)9-5-4-6-17-9/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: HBGLWBUGGNXPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(oxolan-2-yl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(oxolan-2-yl)propanoic acid
• Synonyms: 3-TERT-BUTOXYCARBONYLAMINO-3-(TETRAHYDRO-FURAN-2-YL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.4213257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.051949363
• LogD (pH = 7.4): -1.8114806
• Log P: 1.0599906
• Molar Refractivity: 63.5007 cm^3
• Polarizability: 25.324913 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%