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

• ChemBase ID: 244317
• Molecular Formular: C11H22N2O4
• Molecular Mass: 246.30338
• Monoisotopic Mass: 246.15795719
• SMILES: C(=O)(NC(C(=O)O)CCN(C)C)OC(C)(C)C
• Canonical SMILES: CN(CCC(C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)12-8(9(14)15)6-7-13(4)5/h8H,6-7H2,1-5H3,(H,12,16)(H,14,15)
• InChIKey: YEKMUOMXRLSQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19401087
• PubChem SID: 164300227
• PubChem CID: 64147137

CALCULATED PROPERTIES

• Acid pKa: 3.8565068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1030054
• LogD (pH = 7.4): -2.099049
• Log P: -2.0967536
• Molar Refractivity: 63.5062 cm^3
• Polarizability: 24.995522 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.774

Product Information

• Purity: 95%