3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid

C16H23NO5S — CID 119166962

IUPAC3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid
SMILESCCCSCC(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H23NO5S/c1-4-7-23-10-15(18)17-12(9-16(19)20)11-5-6-13(21-2)14(8-11)22-3/h5-6,8,12H,4,7,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySWNPUDRWFIDCAS-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.48
Rot. Bonds10

About 3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid

3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid (PubChem CID 119166962) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid
PubChem CID119166962
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid
SMILESCCCSCC(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H23NO5S/c1-4-7-23-10-15(18)17-12(9-16(19)20)11-5-6-13(21-2)14(8-11)22-3/h5-6,8,12H,4,7,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySWNPUDRWFIDCAS-UHFFFAOYSA-N
XLogP2.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487
3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid
CID 119164516
N-[1-(3,4-dimethoxyphenyl)propyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 132659077
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 1271468
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119166945
3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119167083
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(3,4-dimethoxyphenyl)propyl]acetamide
CID 132659871
(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid (CID 119166962) is 3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid is CCCSCC(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid?
The InChIKey is SWNPUDRWFIDCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-4-7-23-10-15(18)17-12(9-16(19)20)11-5-6-13(21-2)14(8-11)22-3/h5-6,8,12H,4,7,9-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid has a molecular weight of 341.43 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 119166962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).