2-(4-{[(tert-butoxy)carbonyl]amino}oxan-4-yl)acetic acid

• ChemBase ID: 83868
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: O1CCC(CC1)(CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCOCC1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-12(8-9(14)15)4-6-17-7-5-12/h4-8H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: NFOXLDGTCZNVBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(tert-butoxy)carbonyl]amino}oxan-4-yl)acetic acid
• IUPAC Traditional name: {4-[(tert-butoxycarbonyl)amino]oxan-4-yl}acetic acid
• Synonyms: 4-[(tert-Butoxycarbonyl)amino]-4-(carboxymethyl)tetrahydro-2H-pyran; 4-Amino-4-(carboxymethyl)tetrahydro-2H-pyran, N-BOC protected; {4-[(tert-Butoxycarbonyl)amino]tetrahydro-2H-pyran-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09264196
• PubChem SID: 162070985
• PubChem CID: 17040196

CALCULATED PROPERTIES

• Acid pKa: 4.4186225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6478365
• LogD (pH = 7.4): -2.4069872
• Log P: 0.46658936
• Molar Refractivity: 63.9409 cm^3
• Polarizability: 25.324913 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold