3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid

C14H19NO5S — CID 103153245

IUPAC3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCOc1ccc(SCC(=O)NCC(CC(=O)O)OC)cc1
InChIInChI=1S/C14H19NO5S/c1-19-10-3-5-12(6-4-10)21-9-13(16)15-8-11(20-2)7-14(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBAOKSKVFDYNYNM-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.39
Rot. Bonds9

About 3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid

3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 103153245) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID103153245
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCOc1ccc(SCC(=O)NCC(CC(=O)O)OC)cc1
InChIInChI=1S/C14H19NO5S/c1-19-10-3-5-12(6-4-10)21-9-13(16)15-8-11(20-2)7-14(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBAOKSKVFDYNYNM-UHFFFAOYSA-N
XLogP1.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)sulfanyl-N-(2-phenylpropyl)acetamide
CID 78687555
3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 103152885
N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 55171211
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid
CID 43241779
5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62032850
3-methoxy-4-[[(4-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
CID 103159199
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 119527201
N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320624
3-methoxy-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid
CID 103152460
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 28956181
methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate
CID 9277983
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 79246128

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid (CID 103153245) is 3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid is COc1ccc(SCC(=O)NCC(CC(=O)O)OC)cc1.
What is the InChIKey of 3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is BAOKSKVFDYNYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-19-10-3-5-12(6-4-10)21-9-13(16)15-8-11(20-2)7-14(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid?
3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 103153245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).