5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid

C17H19NO4S — CID 119245936

IUPAC5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)c1ccc(SCC(=O)NCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C17H19NO4S/c1-11(2)12-3-6-14(7-4-12)23-10-16(19)18-9-13-5-8-15(22-13)17(20)21/h3-8,11H,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMFKVOQZPDSCXJU-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.51
Rot. Bonds7

About 5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid

5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 119245936) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
PubChem CID119245936
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)c1ccc(SCC(=O)NCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C17H19NO4S/c1-11(2)12-3-6-14(7-4-12)23-10-16(19)18-9-13-5-8-15(22-13)17(20)21/h3-8,11H,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMFKVOQZPDSCXJU-UHFFFAOYSA-N
XLogP3.51
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 22680377
N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylacetamide
CID 35062256
5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
CID 119246211
5-[[[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]methyl]furan-2-carboxylic acid
CID 119246168
5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid
CID 79993972
5-[(3-propan-2-yloxypropanoylamino)methyl]furan-2-carboxylic acid
CID 119245773
5-[[[4-oxo-4-(propylamino)butanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246000
5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid
CID 63316509
5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 20989988
5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid
CID 119246024
5-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]furan-2-carboxylic acid
CID 79021920
5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid
CID 119246296

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid (CID 119245936) is 5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid is CC(C)c1ccc(SCC(=O)NCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is MFKVOQZPDSCXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11(2)12-3-6-14(7-4-12)23-10-16(19)18-9-13-5-8-15(22-13)17(20)21/h3-8,11H,9-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid?
5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119245936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).