(2S)-2-amino-3-[hydroxy-[3-[3-[2-[[3-(2-methylphenoxy)phenyl]methoxy]phenyl]propanoyloxy]propoxy]phosphoryl]oxypropanoic acid
PubChem CID
137645387
Structure
Molecular Formula
Synonyms
CHEMBL4084094
Molecular Weight
587.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-04-08
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
(2S)-2-amino-3-[hydroxy-[3-[3-[2-[[3-(2-methylphenoxy)phenyl]methoxy]phenyl]propanoyloxy]propoxy]phosphoryl]oxypropanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C29H34NO10P/c1-21-8-2-4-12-26(21)40-24-11-6-9-22(18-24)19-37-27-13-5-3-10-23(27)14-15-28(31)36-16-7-17-38-41(34,35)39-20-25(30)29(32)33/h2-6,8-13,18,25H,7,14-17,19-20,30H2,1H3,(H,32,33)(H,34,35)/t25-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
BLHLLFXSUUNFAX-VWLOTQADSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC1=CC=CC=C1OC2=CC=CC(=C2)COC3=CC=CC=C3CCC(=O)OCCCOP(=O)(O)OC[C@@H](C(=O)O)N
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C29H34NO10P
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
587.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
18
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
587.19203328 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
587.19203328 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
164Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
844
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)
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=BLHLLFXSUUNFAX-VWLOTQADSA-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
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 427438746https://pubchem.ncbi.nlm.nih.gov/substance/427438746
CONTENTS