An official website of the United States government

(S)-3-(1H-Indol-3-yl)-2-(3-methyl-ureido)-propionic acid 3,5-dimethyl-benzyl ester

PubChem CID
10362340
Structure
(S)-3-(1H-Indol-3-yl)-2-(3-methyl-ureido)-propionic acid 3,5-dimethyl-benzyl ester_small.png
(S)-3-(1H-Indol-3-yl)-2-(3-methyl-ureido)-propionic acid 3,5-dimethyl-benzyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL23851
  • BDBM50030116
  • (S)-3-(1H-Indol-3-yl)-2-(3-methyl-ureido)-propionic acid 3,5-dimethyl-benzyl ester
Molecular Weight
379.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-25
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(S)-3-(1H-Indol-3-yl)-2-(3-methyl-ureido)-propionic acid 3,5-dimethyl-benzyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3,5-dimethylphenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(methylcarbamoylamino)propanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C22H25N3O3/c1-14-8-15(2)10-16(9-14)13-28-21(26)20(25-22(27)23-3)11-17-12-24-19-7-5-4-6-18(17)19/h4-10,12,20,24H,11,13H2,1-3H3,(H2,23,25,27)/t20-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

MPQNAZQWGVSYGU-FQEVSTJZSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC(=CC(=C1)COC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)NC)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C22H25N3O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
379.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
379.18959167 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
379.18959167 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
83.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
531
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

5 Biological Test Results

5.1 BioAssay Results

6 Classification

6.1 ChEMBL Target Tree

6.2 MolGenie Organic Chemistry Ontology

7 Information Sources

CONTENTS