EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H041538E9P
EPA CompTox	DTXSID0057629

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H041538E9P

EPA CompTox

DTXSID0057629


InChI Key	HJDRXEQUFWLOGJ-AJNGGQMLSA-N
Smiles	CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(O)=O
InChI	InChI=1S/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)/t12-,13-,14-,15-/m0/s1

InChI Key

HJDRXEQUFWLOGJ-AJNGGQMLSA-N

Smiles

CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(O)=O

InChI

InChI=1S/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)/t12-,13-,14-,15-/m0/s1

Property Name	Value
Molecular Formula	C20H33N5O9
Molecular Weight	487.23
AlogP	-0.35
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	14.0
Polar Surface Area	238.93
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C20H33N5O9

Molecular Weight

487.23

AlogP

-0.35

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

14.0

Polar Surface Area

238.93

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	120081-14-3
NORMAN SUSDAT
FDA SRS	H041538E9P

Resources

Reference

CAS NUMBER

120081-14-3

NORMAN SUSDAT

FDA SRS

H041538E9P

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

GORALATIDE

Structure

Physicochemical Descriptors

Cross References