EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P48HHX9XNP
EPA CompTox	DTXSID80174011

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P48HHX9XNP

EPA CompTox

DTXSID80174011


InChI Key	USPFMEKVPDBMCG-LBPRGKRZSA-N
Smiles	CC(C)CC(NC(=O)OCc1ccccc1)C(=O)O
InChI	InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m1/s1

InChI Key

USPFMEKVPDBMCG-LBPRGKRZSA-N

Smiles

CC(C)CC(NC(=O)OCc1ccccc1)C(=O)O

InChI

InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m1/s1

Property Name	Value
Molecular Formula	C14H19N1O4
Molecular Weight	265.13
AlogP	2.62
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	79.12
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H19N1O4

Molecular Weight

265.13

AlogP

2.62

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

79.12

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	2018-66-8
NORMAN SUSDAT
FDA SRS	P48HHX9XNP
PubChem	74840
ChemSpider	67405.0

Resources

Reference

CAS NUMBER

2018-66-8

NORMAN SUSDAT

FDA SRS

P48HHX9XNP

PubChem

74840

ChemSpider

67405.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

LEUCINE, N-CARBOXY-, N-BENZYL ESTER, L-

Structure

Physicochemical Descriptors

Cross References