3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid

C21H23NO7S — CID 69259534

IUPAC3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)ccc1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1
InChIInChI=1S/C21H23NO7S/c1-13-9-15(22-20(24)11-21(25)26)5-8-18(13)29-16-6-7-17(23)19(10-16)30(27,28)12-14-3-2-4-14/h5-10,14,23H,2-4,11-12H2,1H3,(H,22,24)(H,25,26)
InChIKeyPIXLUGIBCCGXBX-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.48
Rot. Bonds8

About 3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid

3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid (PubChem CID 69259534) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is 3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid
PubChem CID69259534
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)ccc1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1
InChIInChI=1S/C21H23NO7S/c1-13-9-15(22-20(24)11-21(25)26)5-8-18(13)29-16-6-7-17(23)19(10-16)30(27,28)12-14-3-2-4-14/h5-10,14,23H,2-4,11-12H2,1H3,(H,22,24)(H,25,26)
InChIKeyPIXLUGIBCCGXBX-UHFFFAOYSA-N
XLogP3.48
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 69261317
3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid
CID 69259072
2-(cyclopropylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
CID 10136592
ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate
CID 69258795
3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
CID 69259643
4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclohexylmethylsulfonyl)phenol
CID 10227534
3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid
CID 20609130
2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid
CID 10182059
methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate
CID 69258335
3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 22344955
2-(cyclobutylmethylsulfonyl)-4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
CID 10162273
3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid
CID 142087907

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid (CID 69259534) is 3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)ccc1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1.
What is the InChIKey of 3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid?
The InChIKey is PIXLUGIBCCGXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-13-9-15(22-20(24)11-21(25)26)5-8-18(13)29-16-6-7-17(23)19(10-16)30(27,28)12-14-3-2-4-14/h5-10,14,23H,2-4,11-12H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid?
3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid has a molecular weight of 433.48 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 69259534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).