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1602-41-1 molecular structure
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4-carbamoyl-2-[(2,4-dinitrophenyl)amino]butanoic acid

ChemBase ID: 131498
Molecular Formular: C11H12N4O7
Molecular Mass: 312.23558
Monoisotopic Mass: 312.07059874
SMILES and InChIs

SMILES:
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NC(CCC(=O)N)C(=O)O
Canonical SMILES:
NC(=O)CCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C11H12N4O7/c12-10(16)4-3-8(11(17)18)13-7-2-1-6(14(19)20)5-9(7)15(21)22/h1-2,5,8,13H,3-4H2,(H2,12,16)(H,17,18)
InChIKey:
OLIFDVJRECUYJH-UHFFFAOYSA-N

Cite this record

CBID:131498 http://www.chembase.cn/molecule-131498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-carbamoyl-2-[(2,4-dinitrophenyl)amino]butanoic acid
IUPAC Traditional name
4-carbamoyl-2-[(2,4-dinitrophenyl)amino]butanoic acid
Synonyms
N-(2,4-Dinitrophenyl)-L-glutamine
DNP-L-glutamine
CAS Number
1602-41-1
EC Number
216-496-9
MDL Number
MFCD00038156
PubChem SID
24894287
162225776
PubChem CID
259588

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 259588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6934814  H Acceptors
H Donor LogD (pH = 5.5) -1.869343 
LogD (pH = 7.4) -2.6389177  Log P 0.8626466 
Molar Refractivity 74.0923 cm3 Polarizability 26.511517 Å3
Polar Surface Area 184.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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