3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid

C20H23NO3S — CID 58864525

IUPAC3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid
SMILESCc1nc(CCSc2cccc3c2CCC=C3CCC(=O)O)c(C)o1
InChIInChI=1S/C20H23NO3S/c1-13-18(21-14(2)24-13)11-12-25-19-8-4-6-16-15(9-10-20(22)23)5-3-7-17(16)19/h4-6,8H,3,7,9-12H2,1-2H3,(H,22,23)
InChIKeyGNXHETZZZWPFHB-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.82
Rot. Bonds7

About 3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid

3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid (PubChem CID 58864525) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid
PubChem CID58864525
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid
SMILESCc1nc(CCSc2cccc3c2CCC=C3CCC(=O)O)c(C)o1
InChIInChI=1S/C20H23NO3S/c1-13-18(21-14(2)24-13)11-12-25-19-8-4-6-16-15(9-10-20(22)23)5-3-7-17(16)19/h4-6,8H,3,7,9-12H2,1-2H3,(H,22,23)
InChIKeyGNXHETZZZWPFHB-UHFFFAOYSA-N
XLogP4.82
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane
CID 161063078
2-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]acetic acid
CID 10110882
ethyl 3-[5-[2-[5-methyl-2-(5-methylpyrazin-2-yl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
CID 57471799
ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
CID 10367053
3-[5-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid
CID 10224410
ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
CID 57471794
2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole
CID 142150450
3-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]propanoic acid
CID 82127717
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
CID 58222449
2,2-dimethyl-3-[5-[2-[5-methyl-2-(6-piperidin-1-yl-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid
CID 58864523
2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(1-phenylethyl)amino]acetic acid
CID 20723564
2-[[5-[3-[[1H-azepin-3-yl(phenyl)methyl]amino]-3-oxopropyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 23355400

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid (CID 58864525) is 3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid is Cc1nc(CCSc2cccc3c2CCC=C3CCC(=O)O)c(C)o1.
What is the InChIKey of 3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid?
The InChIKey is GNXHETZZZWPFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-13-18(21-14(2)24-13)11-12-25-19-8-4-6-16-15(9-10-20(22)23)5-3-7-17(16)19/h4-6,8H,3,7,9-12H2,1-2H3,(H,22,23).
What are the key properties of 3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid?
3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid has a molecular weight of 357.48 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 58864525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).