N-(N-(1-(2,4-DINITROPHENYL)-L-PROLYL)-L-LEUCYL)GLYCINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30216197

Structure

InChI Key AKFPJMPDELFVBU-ZFWWWQNUSA-N
Smiles CC(C)C[C@H](NC(=O)[C@@H]1CCCN1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)O
InChI
InChI=1S/C19H25N5O8/c1-11(2)8-13(18(27)20-10-17(25)26)21-19(28)15-4-3-7-22(15)14-6-5-12(23(29)30)9-16(14)24(31)32/h5-6,9,11,13,15H,3-4,7-8,10H2,1-2H3,(H,20,27)(H,21,28)(H,25,26)/t13-,15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H25N5O8
Molecular Weight 451.17
AlogP 2.88
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 192.0
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 65985-66-2
NORMAN SUSDAT
PubChem 6455226
ChemSpider 4957498.0
CONTENTS