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

• ChemBase ID: 38746
• Molecular Formular: C11H17NO6
• Molecular Mass: 259.25578
• Monoisotopic Mass: 259.10558727
• SMILES: C(CC(=C)C(=O)O)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC(=C)C(=O)O
• InChI: InChI=1S/C11H17NO6/c1-6(8(13)14)5-7(9(15)16)12-10(17)18-11(2,3)4/h7H,1,5H2,2-4H3,(H,12,17)(H,13,14)(H,15,16)
• InChIKey: SMUGUEYZXFUXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-methylidenepentanedioic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-methylidenepentanedioic acid
• Synonyms: Boc-gamma-methylene-DL-glutamic acid

Database IDs

• MDL Number: MFCD02682499
• PubChem SID: 161002053
• PubChem CID: 22266878

CALCULATED PROPERTIES

• Acid pKa: 3.6341696
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8863462
• LogD (pH = 7.4): -5.1590962
• Log P: 1.011543
• Molar Refractivity: 60.5386 cm^3
• Polarizability: 23.875072 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