2-{[(tert-butoxy)carbonyl]amino}-2-methylpentanedioic acid

• ChemBase ID: 38739
• Molecular Formular: C11H19NO6
• Molecular Mass: 261.27166
• Monoisotopic Mass: 261.12123733
• SMILES: C(CC(C)(C(=O)O)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H19NO6/c1-10(2,3)18-9(17)12-11(4,8(15)16)6-5-7(13)14/h5-6H2,1-4H3,(H,12,17)(H,13,14)(H,15,16)
• InChIKey: CSNNEGCYWCLURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-methylpentanedioic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-2-methylpentanedioic acid
• Synonyms: Boc-alpha-methyl-DL-glutamic acid

Database IDs

• MDL Number: MFCD02682511
• PubChem SID: 161002046
• PubChem CID: 46737319

CALCULATED PROPERTIES

• Acid pKa: 3.6298246
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.932976
• LogD (pH = 7.4): -5.201698
• Log P: 0.9930013
• Molar Refractivity: 60.874 cm^3
• Polarizability: 24.128103 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false