3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid

C14H19NO4S — CID 119232616

IUPAC3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid
SMILESCOc1ccc(SCCC(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-15(9-7-14(17)18)13(16)8-10-20-12-5-3-11(19-2)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,18)
InChIKeyCQXLPBABBUYEIO-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.11
Rot. Bonds8

About 3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid

3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid (PubChem CID 119232616) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid
PubChem CID119232616
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid
SMILESCOc1ccc(SCCC(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-15(9-7-14(17)18)13(16)8-10-20-12-5-3-11(19-2)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,18)
InChIKeyCQXLPBABBUYEIO-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid
CID 119205945
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylsulfanylpropanamide
CID 9438819
3-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
CID 9438269
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid
CID 119233131
2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid
CID 43092152
N-(2-hydroxyethyl)-3-(4-methoxyphenoxy)-N-methylpropanamide
CID 60652618
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 35363009
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
N-benzhydryl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41486489
N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide
CID 115691423

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid (CID 119232616) is 3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid is COc1ccc(SCCC(=O)N(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid?
The InChIKey is CQXLPBABBUYEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-15(9-7-14(17)18)13(16)8-10-20-12-5-3-11(19-2)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid?
3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119232616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).