N-(TERT-BUTOXYCARBONYL)-4-NITRO-3-PHENYL-L-ALANYL-L-PROLINAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10223627

Structure

InChI Key HDOWWXJOIAEGEC-GJZGRUSLSA-N
Smiles CC(C)(C)OC(=O)NC(Cc1ccc(cc1)[N+](=O)[O-])C(=O)N1CCCC1C(=O)N
InChI
InChI=1S/C19H26N4O6/c1-19(2,3)29-18(26)21-14(11-12-6-8-13(9-7-12)23(27)28)17(25)22-10-4-5-15(22)16(20)24/h6-9,14-15H,4-5,10-11H2,1-3H3,(H2,20,24)(H,21,26)/t14-,15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26N4O6
Molecular Weight 406.19
AlogP 2.76
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 149.35
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 73385-89-4
NORMAN SUSDAT
PubChem 14060806
ChemSpider 21162936.0
CONTENTS