4-{[(tert-butoxy)carbonyl](methyl)amino}butanoic acid

• ChemBase ID: 260906
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(=O)(OC(C)(C)C)N(CCCC(=O)O)C
• Canonical SMILES: CN(C(=O)OC(C)(C)C)CCCC(=O)O
• InChI: InChI=1S/C10H19NO4/c1-10(2,3)15-9(14)11(4)7-5-6-8(12)13/h5-7H2,1-4H3,(H,12,13)
• InChIKey: PXAKQDWAISFHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl](methyl)amino}butanoic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)(methyl)amino]butanoic acid
• Synonyms: 4-{[(tert-butoxy)carbonyl](methyl)amino}butanoic acid

Database IDs

• MDL Number: MFCD09831984
• PubChem SID: 164316816
• PubChem CID: 10656390

CALCULATED PROPERTIES

• Acid pKa: 4.613223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1551869
• LogD (pH = 7.4): -1.6213207
• Log P: 1.0939718
• Molar Refractivity: 55.2275 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.92

Product Information

• Purity: 95%