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

C14H19NO5S — CID 62479128

IUPAC4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCOCCC(NC(=O)CSc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-19-8-7-12(14(17)18)15-13(16)9-21-11-5-3-10(20-2)4-6-11/h3-6,12H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXZPXJBDSLITXOY-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.39
Rot. Bonds9

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

4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 62479128) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID62479128
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCOCCC(NC(=O)CSc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-19-8-7-12(14(17)18)15-13(16)9-21-11-5-3-10(20-2)4-6-11/h3-6,12H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXZPXJBDSLITXOY-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-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid
CID 43241779
methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate
CID 9277983
5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 81077244
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 43630659
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 28956181
N-(2-methoxyethylcarbamoyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318007
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 79246128
2-[(2,4-dimethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 62480344
4-methoxy-2-[(4-methoxy-2-methylbenzoyl)amino]butanoic acid
CID 120703108
3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
CID 81084829
methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43406395
2-[(2-amino-4-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 115413154

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid (CID 62479128) is 4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid is COCCC(NC(=O)CSc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is XZPXJBDSLITXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-19-8-7-12(14(17)18)15-13(16)9-21-11-5-3-10(20-2)4-6-11/h3-6,12H,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid?
4-methoxy-2-[[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 4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 62479128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).