(2R)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoic acid

• ChemBase ID: 152592
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: c1ccc(cc1)COC(=O)N[C@H](CCC(=O)N)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCC(=O)N)OCc1ccccc1
• InChI: InChI=1S/C13H16N2O5/c14-11(16)7-6-10(12(17)18)15-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,19)(H,17,18)/t10-/m1/s1
• InChIKey: JIMLDJNLXLMGLX-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoic acid
• IUPAC Traditional name: (2R)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoic acid
• Synonyms: Z-D-glutamine; Z-D-Gln-OH; Z-D-谷氨酰胺

Database IDs

• CAS Number: 13139-52-1
• MDL Number: MFCD00065698
• Beilstein Number: 2704471
• PubChem SID: 24890263; 162246737
• PubChem CID: 1810769

CALCULATED PROPERTIES

• Acid pKa: 3.6934142
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3813708
• LogD (pH = 7.4): -2.8843117
• Log P: 0.42380622
• Molar Refractivity: 68.7899 cm^3
• Polarizability: 26.947578 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C13H16N2O5

DETAILS

Sigma Aldrich - 96098

Packaging
1 g in poly bottle