EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40943028

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40943028


InChI Key	YPXHSERXWVIZGK-IAXJKZSUSA-N
Smiles	O=C(OCC=1C=CC=CC1)NCC(=O)NC(C(=O)O)C(C)CC
InChI	InChI=1/C16H22N2O5/c1-3-11(2)14(15(20)21)18-13(19)9-17-16(22)23-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)

InChI Key

YPXHSERXWVIZGK-IAXJKZSUSA-N

Smiles

O=C(OCC=1C=CC=CC1)NCC(=O)NC(C(=O)O)C(C)CC

InChI

InChI=1/C16H22N2O5/c1-3-11(2)14(15(20)21)18-13(19)9-17-16(22)23-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)

Property Name	Value
Molecular Formula	C16H22N2O5
Molecular Weight	322.15
AlogP	2.57
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	111.71
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H22N2O5

Molecular Weight

322.15

AlogP

2.57

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

111.71

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	20807-11-8
NORMAN SUSDAT
PubChem	15600353

Resources

Reference

CAS NUMBER

20807-11-8

NORMAN SUSDAT

PubChem

15600353

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-[[(PHENYLMETHOXY)CARBONYL]GLYCYL]-L-ISOLEUCINE

Structure

Physicochemical Descriptors

Cross References