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

• ChemBase ID: 283234
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: C(=O)(N(CC(=O)O)CC1OCCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CN(C(=O)OC(C)(C)C)CC1CCCO1
• InChI: InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13(8-10(14)15)7-9-5-4-6-17-9/h9H,4-8H2,1-3H3,(H,14,15)
• InChIKey: XWEHCHFYIIWLLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20501963
• PubChem SID: 180668765
• PubChem CID: 54595685

CALCULATED PROPERTIES

• Acid pKa: 4.0142493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5089189
• LogD (pH = 7.4): -2.1639528
• Log P: 0.9868869
• Molar Refractivity: 64.0278 cm^3
• Polarizability: 25.324913 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.199

Product Information

• Purity: 95%