EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID60861053

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID60861053


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	IPVQLZZIHOAWMC-UHFFFAOYSA-N
Smiles	CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O
InChI	InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)

InChI Key

IPVQLZZIHOAWMC-UHFFFAOYSA-N

Smiles

CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O

InChI

InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)

Property Name	Value
Molecular Formula	C19H32N2O5
Molecular Weight	368.23
AlogP	1.94
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	95.94
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H32N2O5

Molecular Weight

368.23

AlogP

1.94

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

95.94

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	82978-68-5
NORMAN SUSDAT
PubChem	4169159
ChemSpider	3380655.0

Resources

Reference

CAS NUMBER

82978-68-5

NORMAN SUSDAT

PubChem

4169159

ChemSpider

3380655.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1-[2-[[1-(ETHOXYCARBONYL)BUTYL]AMINO]-1-OXOPROPYL]OCTAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References