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

• ChemBase ID: 162470
• Molecular Formular: C11H18N2O7
• Molecular Mass: 290.26982
• Monoisotopic Mass: 290.11140093
• SMILES: O(C(=O)NC(C(=O)NCCC(=O)O)C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)CCNC(=O)C(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O7/c1-11(2,3)20-10(19)13-7(9(17)18)8(16)12-5-4-6(14)15/h7H,4-5H2,1-3H3,(H,12,16)(H,13,19)(H,14,15)(H,17,18)
• InChIKey: XCFFIJUYJMERIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-[(2-carboxyethyl)carbamoyl]acetic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-2-[(2-carboxyethyl)carbamoyl]acetic acid
• Synonyms: 2-(tert-Butoxycarbonylamino)-3-(2-carboxyethylamino)-3-oxopropanoic Acid; 2-Carboxy-N-[(1,1-dimethylethoxy)carbonyl]glycyl-β-alanine; 2-(N-Boc-amino)-3-(2-carboxyethylamino)-3-oxopropanoic Acid

Database IDs

• CAS Number: 1076199-16-0
• PubChem SID: 162256605
• PubChem CID: 45038385

CALCULATED PROPERTIES

• Acid pKa: 3.228725
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.3547864
• LogD (pH = 7.4): -7.2043657
• Log P: -0.5293307
• Molar Refractivity: 64.3594 cm^3
• Polarizability: 25.472515 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide; Dimethylformamide; Ethanol
• Apperance: Yellow Gel