2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid

C19H23NO4 — CID 119221788

IUPAC2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1ccc(CCCC(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C19H23NO4/c1-13-7-9-15(10-8-13)5-4-6-18(21)20(3)12-16-11-17(19(22)23)14(2)24-16/h7-11H,4-6,12H2,1-3H3,(H,22,23)
InChIKeyMPTBIEPEZFYETH-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.58
Rot. Bonds7

About 2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 119221788) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
PubChem CID119221788
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1ccc(CCCC(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C19H23NO4/c1-13-7-9-15(10-8-13)5-4-6-18(21)20(3)12-16-11-17(19(22)23)14(2)24-16/h7-11H,4-6,12H2,1-3H3,(H,22,23)
InChIKeyMPTBIEPEZFYETH-UHFFFAOYSA-N
XLogP3.58
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222238
5-[[3-(4-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222140
5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222513
5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120686984
2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid
CID 119226205
2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222646
5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222783
5-[[3-(2-methoxyethoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222528
2-methyl-5-[[methyl(3-propan-2-yloxypropanoyl)amino]methyl]furan-3-carboxylic acid
CID 119221935
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157
5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222033
5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222267

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid (CID 119221788) is 2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid is Cc1ccc(CCCC(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cc1.
What is the InChIKey of 2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is MPTBIEPEZFYETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-13-7-9-15(10-8-13)5-4-6-18(21)20(3)12-16-11-17(19(22)23)14(2)24-16/h7-11H,4-6,12H2,1-3H3,(H,22,23).
What are the key properties of 2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119221788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).