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


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

Structure


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

Physicochemical Descriptors

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

Cross References

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

CONTENTS


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).