EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7Y8RF01X2J
EPA CompTox	DTXSID20190371

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7Y8RF01X2J

EPA CompTox

DTXSID20190371


InChI Key	AFKRZUUZFWTBCC-WSTZPKSXSA-N
Smiles	CCN(CC)CCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C2=O
InChI	InChI=1S/C22H31N3O4S/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26)/t17-,18+,20-/m1/s1

InChI Key

AFKRZUUZFWTBCC-WSTZPKSXSA-N

Smiles

CCN(CC)CCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C2=O

InChI

InChI=1S/C22H31N3O4S/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26)/t17-,18+,20-/m1/s1

Property Name	Value
Molecular Formula	C22H31N3O4S1
Molecular Weight	433.2
AlogP	2.5
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	82.44
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H31N3O4S1

Molecular Weight

433.2

AlogP

2.5

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

82.44

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	3689-73-4
NORMAN SUSDAT
FDA SRS	7Y8RF01X2J
PubChem	71797
ChemSpider	64823.0

Resources

Reference

CAS NUMBER

3689-73-4

NORMAN SUSDAT

FDA SRS

7Y8RF01X2J

PubChem

71797

ChemSpider

64823.0

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

PENETHAMATE

Structure

Physicochemical Descriptors

Cross References