EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30189276

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30189276


InChI Key	CLVVEIINFJLFNK-ROUUACIJSA-N
Smiles	COC(=O)C(Cc1ccccc1)NC(=O)CC(NC(=O)OCc1ccccc1)C(=O)O
InChI	InChI=1S/C22H24N2O7/c1-30-21(28)18(12-15-8-4-2-5-9-15)23-19(25)13-17(20(26)27)24-22(29)31-14-16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,23,25)(H,24,29)(H,26,27)/t17-,18-/m0/s1

InChI Key

CLVVEIINFJLFNK-ROUUACIJSA-N

Smiles

COC(=O)C(Cc1ccccc1)NC(=O)CC(NC(=O)OCc1ccccc1)C(=O)O

InChI

InChI=1S/C22H24N2O7/c1-30-21(28)18(12-15-8-4-2-5-9-15)23-19(25)13-17(20(26)27)24-22(29)31-14-16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,23,25)(H,24,29)(H,26,27)/t17-,18-/m0/s1

Property Name	Value
Molecular Formula	C22H24N2O7
Molecular Weight	428.16
AlogP	2.7
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	138.01
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H24N2O7

Molecular Weight

428.16

AlogP

2.7

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

138.01

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	35739-01-6
NORMAN SUSDAT
PubChem	10906077
ChemSpider	9081336.0

Resources

Reference

CAS NUMBER

35739-01-6

NORMAN SUSDAT

PubChem

10906077

ChemSpider

9081336.0

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

1-METHYL 3-PHENYL-N-(N-((PHENYLMETHOXY)CARBONYL)-L-BETA-ASPARTYL)-L-ALANINATE

Structure

Physicochemical Descriptors

Cross References