5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid

C14H19NO4S — CID 119234511

IUPAC5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
SMILESCOc1cccc(SCC(=O)NCCCCC(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-19-11-5-4-6-12(9-11)20-10-13(16)15-8-3-2-7-14(17)18/h4-6,9H,2-3,7-8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyOFLRQAULAUMOMD-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.16
Rot. Bonds9

About 5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid

5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid (PubChem CID 119234511) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
PubChem CID119234511
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
SMILESCOc1cccc(SCC(=O)NCCCCC(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-19-11-5-4-6-12(9-11)20-10-13(16)15-8-3-2-7-14(17)18/h4-6,9H,2-3,7-8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyOFLRQAULAUMOMD-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62032850
2-(3-methoxyphenyl)sulfanyl-N-[2-(methylamino)ethyl]acetamide
CID 119503641
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
2-(3-methoxyphenyl)sulfanyl-N-[4-(2-oxo-1-pyridinyl)butyl]acetamide
CID 86855573
5-[(2-naphthalen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 119235112
5-[[2-(3-methoxyphenyl)acetyl]amino]pentanoic acid
CID 62033755
N-[3-(3-methoxyphenyl)propyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 30397462
2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 46769228
7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid
CID 119350863
2-(3-methoxyphenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 35040882
N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 131906933
(2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 92924453

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid (CID 119234511) is 5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid is COc1cccc(SCC(=O)NCCCCC(=O)O)c1.
What is the InChIKey of 5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid?
The InChIKey is OFLRQAULAUMOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-11-5-4-6-12(9-11)20-10-13(16)15-8-3-2-7-14(17)18/h4-6,9H,2-3,7-8,10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid?
5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid is sourced from PubChem (CID 119234511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).