3-{[(tert-butoxy)carbonyl](methyl)amino}-2-methylpropanoic acid

• ChemBase ID: 285752
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(=O)(N(CC(C(=O)O)C)C)OC(C)(C)C
• Canonical SMILES: CC(C(=O)O)CN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C10H19NO4/c1-7(8(12)13)6-11(5)9(14)15-10(2,3)4/h7H,6H2,1-5H3,(H,12,13)
• InChIKey: CRADIPLTWJTMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl](methyl)amino}-2-methylpropanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)(methyl)amino]-2-methylpropanoic acid
• Synonyms: 3-{[(tert-butoxy)carbonyl](methyl)amino}-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD16057072
• PubChem SID: 180671283
• PubChem CID: 19854541

CALCULATED PROPERTIES

• Acid pKa: 4.551058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35420394
• LogD (pH = 7.4): -1.4189494
• Log P: 1.3482969
• Molar Refractivity: 55.047 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%