4-NITROPHENYL N2,N6-BIS[(PHENYLMETHOXY)CARBONYL]-L-LYSINATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00943483

Structure

InChI Key DQKARZJTYUBTMX-VWLOTQADSA-N
Smiles O=C(OCC=1C=CC=CC1)NCCCCC(NC(=O)OCC=2C=CC=CC2)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1/C28H29N3O8/c32-26(39-24-16-14-23(15-17-24)31(35)36)25(30-28(34)38-20-22-11-5-2-6-12-22)13-7-8-18-29-27(33)37-19-21-9-3-1-4-10-21/h1-6,9-12,14-17,25H,7-8,13,18-20H2,(H,29,33)(H,30,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H30N3O8
Molecular Weight 535.2
AlogP 5.3
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 153.08
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 21160-82-7
NORMAN SUSDAT
PubChem 13817488
CONTENTS