EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70191095

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70191095


InChI Key	XPTUNYJQBDNKTK-GGYWPGCISA-N
Smiles	CCCCCCCCCCCCCCC(C)OC(=O)C1CCC(=O)N1
InChI	InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)25-21(24)19-16-17-20(23)22-19/h18-19H,3-17H2,1-2H3,(H,22,23)/t18-,19-/m1/s1

InChI Key

XPTUNYJQBDNKTK-GGYWPGCISA-N

Smiles

CCCCCCCCCCCCCCC(C)OC(=O)C1CCC(=O)N1

InChI

InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)25-21(24)19-16-17-20(23)22-19/h18-19H,3-17H2,1-2H3,(H,22,23)/t18-,19-/m1/s1

Property Name	Value
Molecular Formula	C21H39N1O3
Molecular Weight	353.29
AlogP	6.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	58.89
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H39N1O3

Molecular Weight

353.29

AlogP

6.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

58.89

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	37673-29-3
NORMAN SUSDAT
PubChem	56842364
ChemSpider	21230087.0

Resources

Reference

CAS NUMBER

37673-29-3

NORMAN SUSDAT

PubChem

56842364

ChemSpider

21230087.0

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

1-METHYLPENTADECYL 5-OXO-L-PROLINATE

Structure

Physicochemical Descriptors

Cross References