EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4071053

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4071053


InChI Key	ARIQQHZBLXZETR-UHFFFAOYSA-N
Smiles	CCOC(=O)CCN(CCO)c1cc(NC(=O)C)ccc1OC
InChI	InChI=1S/C16H24N2O5/c1-4-23-16(21)7-8-18(9-10-19)14-11-13(17-12(2)20)5-6-15(14)22-3/h5-6,11,19H,4,7-10H2,1-3H3,(H,17,20)

InChI Key

ARIQQHZBLXZETR-UHFFFAOYSA-N

Smiles

CCOC(=O)CCN(CCO)c1cc(NC(=O)C)ccc1OC

InChI

InChI=1S/C16H24N2O5/c1-4-23-16(21)7-8-18(9-10-19)14-11-13(17-12(2)20)5-6-15(14)22-3/h5-6,11,19H,4,7-10H2,1-3H3,(H,17,20)

Property Name	Value
Molecular Formula	C16H24N2O5
Molecular Weight	324.17
AlogP	2.06
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	91.59
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H24N2O5

Molecular Weight

324.17

AlogP

2.06

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

91.59

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	68083-29-4
NORMAN SUSDAT
PubChem	176205
ChemSpider	153494.0

Resources

Reference

CAS NUMBER

68083-29-4

NORMAN SUSDAT

PubChem

176205

ChemSpider

153494.0

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-(2-HYDROXYETHYL)-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References