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

• ChemBase ID: 238347
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C(=O)(N(CC(=O)O)CC(C)C)OC(C)(C)C
• Canonical SMILES: CC(CN(C(=O)OC(C)(C)C)CC(=O)O)C
• InChI: InChI=1S/C11H21NO4/c1-8(2)6-12(7-9(13)14)10(15)16-11(3,4)5/h8H,6-7H2,1-5H3,(H,13,14)
• InChIKey: HPDNHXHMUBENMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17286086
• PubChem SID: 164294257
• PubChem CID: 23033833

CALCULATED PROPERTIES

• Acid pKa: 4.244553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5359871
• LogD (pH = 7.4): -1.1900517
• Log P: 1.8126011
• Molar Refractivity: 59.5173 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.983

Product Information

• Purity: 95%