5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid

C18H17NO5 — CID 75472197

IUPAC5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)c2cc3ccccc3o2)cc1C(=O)O
InChIInChI=1S/C18H17NO5/c1-10(16-7-12-5-3-4-6-15(12)24-16)17(20)19-9-13-8-14(18(21)22)11(2)23-13/h3-8,10H,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYVPREKVIBUAUQC-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.45
Rot. Bonds5

About 5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 75472197) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID75472197
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)c2cc3ccccc3o2)cc1C(=O)O
InChIInChI=1S/C18H17NO5/c1-10(16-7-12-5-3-4-6-15(12)24-16)17(20)19-9-13-8-14(18(21)22)11(2)23-13/h3-8,10H,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYVPREKVIBUAUQC-UHFFFAOYSA-N
XLogP3.45
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226734
2-methyl-5-[[[(2S,3R)-3-methyl-2-phenylpentanoyl]amino]methyl]furan-3-carboxylic acid
CID 97191871
5-[[2-(5-bromothiophen-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226841
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687190
5-[[(2-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61025078
5-[[(2-fluorophenyl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024174
2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid
CID 61465569
2-methyl-5-[[(1-phenylcyclopropanecarbonyl)amino]methyl]furan-3-carboxylic acid
CID 119226970
N-(1-benzofuran-2-ylmethyl)-2-methyl-3-phenylsulfanylpropanamide
CID 86933667
5-[[2-(4-methoxyphenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687189
N-(1-amino-4-methylpentan-2-yl)-2-(1-benzofuran-2-yl)propanamide
CID 119587111

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 75472197) is 5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)C(C)c2cc3ccccc3o2)cc1C(=O)O.
What is the InChIKey of 5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is YVPREKVIBUAUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-10(16-7-12-5-3-4-6-15(12)24-16)17(20)19-9-13-8-14(18(21)22)11(2)23-13/h3-8,10H,9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 75472197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).