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7148-24-5 molecular structure
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1,5-diethyl (2S)-2-[(4-nitrophenyl)formamido]pentanedioate

ChemBase ID: 148077
Molecular Formular: C16H20N2O7
Molecular Mass: 352.3392
Monoisotopic Mass: 352.12705099
SMILES and InChIs

SMILES:
CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
CCOC(=O)[C@@H](NC(=O)c1ccc(cc1)[N+](=O)[O-])CCC(=O)OCC
InChI:
InChI=1S/C16H20N2O7/c1-3-24-14(19)10-9-13(16(21)25-4-2)17-15(20)11-5-7-12(8-6-11)18(22)23/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,20)/t13-/m0/s1
InChIKey:
OTQQWHKIMACEHP-ZDUSSCGKSA-N

Cite this record

CBID:148077 http://www.chembase.cn/molecule-148077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-diethyl (2S)-2-[(4-nitrophenyl)formamido]pentanedioate
IUPAC Traditional name
1,5-diethyl (2S)-2-[(4-nitrophenyl)formamido]pentanedioate
Synonyms
N-(4-Nitrobenzoyl)-L-glutamic acid diethyl ester
N-(4-硝基苯甲酰)-L-谷氨酸二乙酯
CAS Number
7148-24-5
MDL Number
MFCD00007347
PubChem SID
162242254
24853213
PubChem CID
2724178

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
221104 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.899086  H Acceptors
H Donor LogD (pH = 5.5) 1.6865472 
LogD (pH = 7.4) 1.6865472  Log P 1.6865473 
Molar Refractivity 87.7621 cm3 Polarizability 33.301765 Å3
Polar Surface Area 127.52 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92-94 °C(lit.) expand Show data source
Optical Rotation
[α]24/D +20.5°, c = 2 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Linear Formula
C2H5O2CCH2CH2CH(NHCOC6H4NO2)CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 221104 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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