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2419-54-7 molecular structure
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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 and InChIs

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

Cite this record

CBID:131332 http://www.chembase.cn/molecule-131332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
2419-54-7
MDL Number
MFCD00057618
Beilstein Number
1898340
PubChem SID
162225610
24890229
PubChem CID
13817493

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13817493 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.600306  H Acceptors
H Donor LogD (pH = 5.5) 4.5562916 
LogD (pH = 7.4) 4.556289  Log P 4.5562916 
Molar Refractivity 123.4658 cm3 Polarizability 47.74036 Å3
Polar Surface Area 136.75 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C25H22N2O8 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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