3-[[4-[1-[4-(5-Methylindazol-2-yl)phenoxy]butyl]benzoyl]amino]propanoic acid
PubChem CID
60152480
Structure
Molecular Formula
Synonyms
- CHEMBL3648150
- SCHEMBL11900439
- BDBM100821
- US8507533, 128
Molecular Weight
471.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2012-09-10
- Modify:2024-12-27
Chemical Structure Depiction
3-[[4-[1-[4-(5-methylindazol-2-yl)phenoxy]butyl]benzoyl]amino]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C28H29N3O4/c1-3-4-26(20-6-8-21(9-7-20)28(34)29-16-15-27(32)33)35-24-12-10-23(11-13-24)31-18-22-17-19(2)5-14-25(22)30-31/h5-14,17-18,26H,3-4,15-16H2,1-2H3,(H,29,34)(H,32,33)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
BPRIIFWGWNQLTH-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)OC2=CC=C(C=C2)N3C=C4C=C(C=CC4=N3)C
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C28H29N3O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
471.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
5.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
471.21580641 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
471.21580641 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
93.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
688
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 2021.05.07)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=BPRIIFWGWNQLTH-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/aboutUS8507533, 128https://pharos.nih.gov/ligands/556TSYSAC6BP
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 393120844https://pubchem.ncbi.nlm.nih.gov/substance/393120844
CONTENTS