3-PHENYL-N-(3-PHENYL-N-((PHENYLMETHOXY)CARBONYL)-L-ALANYL)-L-ALANINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q3HUG35MZD
EPA CompTox DTXSID10156961

Structure

InChI Key JNRHNGGTJOBXHL-GOTSBHOMSA-N
Smiles OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChI
InChI=1S/C26H26N2O5/c29-24(27-23(25(30)31)17-20-12-6-2-7-13-20)22(16-19-10-4-1-5-11-19)28-26(32)33-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2,(H,27,29)(H,28,32)(H,30,31)/t22-,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26N2O5
Molecular Weight 446.18
AlogP 4.38
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 111.71
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 13122-91-3
NORMAN SUSDAT
FDA SRS Q3HUG35MZD
PubChem 114619
ChemSpider 102652.0
CONTENTS