3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid

C20H23NO5S — CID 120613867

IUPAC3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid
SMILESCOc1ccc(SCCC(=O)Nc2cccc(CCC(=O)O)c2)cc1OC
InChIInChI=1S/C20H23NO5S/c1-25-17-8-7-16(13-18(17)26-2)27-11-10-19(22)21-15-5-3-4-14(12-15)6-9-20(23)24/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyUQNQHKAOCGGXNG-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.84
Rot. Bonds10

About 3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid

3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid (PubChem CID 120613867) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid
PubChem CID120613867
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid
SMILESCOc1ccc(SCCC(=O)Nc2cccc(CCC(=O)O)c2)cc1OC
InChIInChI=1S/C20H23NO5S/c1-25-17-8-7-16(13-18(17)26-2)27-11-10-19(22)21-15-5-3-4-14(12-15)6-9-20(23)24/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyUQNQHKAOCGGXNG-UHFFFAOYSA-N
XLogP3.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(ethylaminomethyl)phenyl]propanamide
CID 119438401
N-(3-amino-4-methoxyphenyl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 119419905
2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240605
N-[3-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 33101027
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
N-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 9341227
N-(3-acetamidophenyl)-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 46769269
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
N-(3-acetamido-4-methoxyphenyl)-3-phenylsulfanylpropanamide
CID 33307064
3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
CID 115339297
3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid
CID 120613865
3-(3,4-dimethoxyphenyl)-N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]propanamide
CID 49360462

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid (CID 120613867) is 3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid is COc1ccc(SCCC(=O)Nc2cccc(CCC(=O)O)c2)cc1OC.
What is the InChIKey of 3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid?
The InChIKey is UQNQHKAOCGGXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-25-17-8-7-16(13-18(17)26-2)27-11-10-19(22)21-15-5-3-4-14(12-15)6-9-20(23)24/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid?
3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid has a molecular weight of 389.47 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 120613867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).