EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G2MB8B7PSM
EPA CompTox	DTXSID801035692

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G2MB8B7PSM

EPA CompTox

DTXSID801035692


InChI Key	VTSKTHILUKZQTB-GRYCIOLGSA-N
Smiles	CCNC(=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChI	InChI=1S/C14H25NO3/c1-5-15-13(16)14(17)18-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,15,16)/t10-,11+,12-/m1/s1

InChI Key

VTSKTHILUKZQTB-GRYCIOLGSA-N

Smiles

CCNC(=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C

InChI

InChI=1S/C14H25NO3/c1-5-15-13(16)14(17)18-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,15,16)/t10-,11+,12-/m1/s1

Property Name	Value
Molecular Formula	C14H25N1O3
Molecular Weight	255.18
AlogP	2.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	55.4
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H25N1O3

Molecular Weight

255.18

AlogP

2.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

55.4

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1122460-01-8
NORMAN SUSDAT
FDA SRS	G2MB8B7PSM
PubChem	25196074
ChemSpider	74528130.0

Resources

Reference

CAS NUMBER

1122460-01-8

NORMAN SUSDAT

FDA SRS

G2MB8B7PSM

PubChem

25196074

ChemSpider

74528130.0

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...

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Last update: Monday, 3 November 2025

(1R,2S,5R)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL 2-(ETHYLAMINO)-2-OXOACETATE

Structure

Physicochemical Descriptors

Cross References