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

• ChemBase ID: 240866
• Molecular Formular: C13H26N2O4
• Molecular Mass: 274.35654
• Monoisotopic Mass: 274.18925732
• SMILES: C(=O)(NC(C(=O)O)CCN(CC)CC)OC(C)(C)C
• Canonical SMILES: CCN(CCC(C(=O)O)NC(=O)OC(C)(C)C)CC
• InChI: InChI=1S/C13H26N2O4/c1-6-15(7-2)9-8-10(11(16)17)14-12(18)19-13(3,4)5/h10H,6-9H2,1-5H3,(H,14,18)(H,16,17)
• InChIKey: OSOZDWXLSALQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-(diethylamino)butanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-(diethylamino)butanoic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}-4-(diethylamino)butanoic acid

Database IDs

• MDL Number: MFCD19401092
• PubChem SID: 164296776
• PubChem CID: 64146466

CALCULATED PROPERTIES

• Acid pKa: 3.9524062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3918468
• LogD (pH = 7.4): -1.3830575
• Log P: -1.382559
• Molar Refractivity: 73.0034 cm^3
• Polarizability: 28.655838 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.716

Product Information

• Purity: 95%