EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9068370

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9068370


InChI Key	JANKXSWDUFKJEY-UHFFFAOYSA-N
Smiles	CCN(CCC(=O)OCCOC)c1cc(NC(=O)C)ccc1OC
InChI	InChI=1S/C17H26N2O5/c1-5-19(9-8-17(21)24-11-10-22-3)15-12-14(18-13(2)20)6-7-16(15)23-4/h6-7,12H,5,8-11H2,1-4H3,(H,18,20)

InChI Key

JANKXSWDUFKJEY-UHFFFAOYSA-N

Smiles

CCN(CCC(=O)OCCOC)c1cc(NC(=O)C)ccc1OC

InChI

InChI=1S/C17H26N2O5/c1-5-19(9-8-17(21)24-11-10-22-3)15-12-14(18-13(2)20)6-7-16(15)23-4/h6-7,12H,5,8-11H2,1-4H3,(H,18,20)

Property Name	Value
Molecular Formula	C17H26N2O5
Molecular Weight	338.18
AlogP	2.71
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	80.59
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H26N2O5

Molecular Weight

338.18

AlogP

2.71

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

80.59

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	42228-65-9
NORMAN SUSDAT
PubChem	170622
ChemSpider	149172.0

Resources

Reference

CAS NUMBER

42228-65-9

NORMAN SUSDAT

PubChem

170622

ChemSpider

149172.0

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

.BETA.-ALANINE, N-[5-(ACETYLAMINO)-2-METHOXYPHENYL]-N-ETHYL-, 2-METHOXYETHYL ESTER

Structure

Physicochemical Descriptors

Cross References