2-{[(benzyloxy)carbonyl]amino}pentanedioic acid

• ChemBase ID: 59658
• Molecular Formular: C13H15NO6
• Molecular Mass: 281.2613
• Monoisotopic Mass: 281.08993721
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)O)OCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO6/c15-11(16)7-6-10(12(17)18)14-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,15,16)(H,17,18)
• InChIKey: PVFCXMDXBIEMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}pentanedioic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}pentanedioic acid
• Synonyms: N-Cbz-L-Glutamic acid; N-[(Benzyloxy)carbonyl]glutamic acid

Database IDs

• CAS Number: 1155-62-0
• MDL Number: MFCD00136587; MFCD00002801
• PubChem SID: 162064421
• PubChem CID: 219352

CALCULATED PROPERTIES

• Acid pKa: 3.3612714
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3186991
• LogD (pH = 7.4): -5.3282924
• Log P: 1.2307489
• Molar Refractivity: 66.9677 cm^3
• Polarizability: 26.296143 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%