N-Caffeoyl-beta-alanine
PubChem CID
73353492
Structure
Molecular Formula
Synonyms
- n-caffeoyl-beta-alanine
- N-(E)-Caffeoyl-beta-alanine
- UNII-8ZM79N446A
- 8ZM79N446A
- 675833-41-7
Molecular Weight
251.23 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2014-04-03
- Modify:2025-01-18
Chemical Structure Depiction
SVG Image
IUPAC Condensed
coumaroyl(3-OH)-bAla-OH
Sequence
X
HELM
PEPTIDE1{[c1cc(c(cc1/C=C/C(=O)NCCC(=O)O)O)O]}$$$$
IUPAC
N-(3-hydroxycoumaroyl)-beta-alanine
3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C12H13NO5/c14-9-3-1-8(7-10(9)15)2-4-11(16)13-6-5-12(17)18/h1-4,7,14-15H,5-6H2,(H,13,16)(H,17,18)/b4-2+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
WPBOFJOMOJATDP-DUXPYHPUSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC(=C(C=C1/C=C/C(=O)NCCC(=O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H13NO5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
675833-41-7
- n-caffeoyl-beta-alanine
- N-(E)-Caffeoyl-beta-alanine
- UNII-8ZM79N446A
- 8ZM79N446A
- 675833-41-7
- CHEMBL2392129
- beta-Alanine, N-((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-
- beta-Alanine, N-((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)-
- N-CAFFEOYL-.BETA.-ALANINE
- BDBM50492016
- N-(E)-CAFFEOYL-.BETA.-ALANINE
- Q27271251
- .BETA.-ALANINE, N-((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)-
- .BETA.-ALANINE, N-((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
251.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
0.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
251.07937252 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
251.07937252 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
107 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
328
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
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 2021.10.14)
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.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=WPBOFJOMOJATDP-DUXPYHPUSA-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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- ChemIDplusN-Caffeoyl-beta-alaninehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0675833417ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingN-CAFFEOYL-.BETA.-ALANINEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/8ZM79N446A
- Japan Chemical Substance Dictionary (Nikkaji)
- WikidataN-caffeoyl-β-alaninehttps://www.wikidata.org/wiki/Q27271251
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 393033693https://pubchem.ncbi.nlm.nih.gov/substance/393033693
CONTENTS