1-benzyl 4-nitrophenyl (3S)-3-{[(benzyloxy)carbonyl]amino}butanedioate

• ChemBase ID: 131332
• Molecular Formular: C25H22N2O8
• Molecular Mass: 478.45078
• Monoisotopic Mass: 478.13761567
• SMILES: c1ccc(cc1)COC(=O)C[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(C[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C25H22N2O8/c28-23(33-16-18-7-3-1-4-8-18)15-22(26-25(30)34-17-19-9-5-2-6-10-19)24(29)35-21-13-11-20(12-14-21)27(31)32/h1-14,22H,15-17H2,(H,26,30)/t22-/m0/s1
• InChIKey: PDNCLFWZMMRDCA-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 4-nitrophenyl (3S)-3-{[(benzyloxy)carbonyl]amino}butanedioate
• IUPAC Traditional name: 1-benzyl 4-nitrophenyl (3S)-3-{[(benzyloxy)carbonyl]amino}butanedioate
• Synonyms: Z-Asp(OBzl)-ONp; Z-L-aspartic acid β-benzyl α-(4-nitrophenyl) ester; Z-L-aspartic acid 4-benzyl 1-(4-nitrophenyl) ester; Z-L-天冬氨酸 β-苄基 α-(4-硝基苯基)酯; Z-L-天冬氨酸 4-苄基 1-(4-硝基苯基)酯

Database IDs

• CAS Number: 2419-54-7
• MDL Number: MFCD00057618
• Beilstein Number: 1898340
• PubChem SID: 162225610; 24890229
• PubChem CID: 13817493

CALCULATED PROPERTIES

• Acid pKa: 12.600306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5562916
• LogD (pH = 7.4): 4.556289
• Log P: 4.5562916
• Molar Refractivity: 123.4658 cm^3
• Polarizability: 47.74036 Å^3
• Polar Surface Area: 136.75 Å^2
• Rotatable Bonds: 13
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C25H22N2O8