EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40952438

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40952438


InChI Key	PPQRALRLGBAWHD-QMMMGPOBSA-N
Smiles	O=C(OC(C)(C)C)NC(C(=O)O)CSSC(C)(C)C
InChI	InChI=1/C12H23NO4S2/c1-11(2,3)17-10(16)13-8(9(14)15)7-18-19-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)

InChI Key

PPQRALRLGBAWHD-QMMMGPOBSA-N

Smiles

O=C(OC(C)(C)C)NC(C(=O)O)CSSC(C)(C)C

InChI

InChI=1/C12H23NO4S2/c1-11(2,3)17-10(16)13-8(9(14)15)7-18-19-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)

Property Name	Value
Molecular Formula	C12H23NO4S2
Molecular Weight	309.11
AlogP	3.35
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	79.12
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H23NO4S2

Molecular Weight

309.11

AlogP

3.35

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

79.12

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	30044-61-2
NORMAN SUSDAT
PubChem	14258343

Resources

Reference

CAS NUMBER

30044-61-2

NORMAN SUSDAT

PubChem

14258343

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

N-[(1,1-DIMETHYLETHOXY)CARBONYL]-3-[(1,1-DIMETHYLETHYL)DITHIO]-L-ALANINE

Structure

Physicochemical Descriptors

Cross References