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

C21H25NO6 — CID 120686998

IUPAC2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCCCOc1ccc(C(=O)CCC(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C21H25NO6/c1-4-11-27-16-7-5-15(6-8-16)19(23)9-10-20(24)22(3)13-17-12-18(21(25)26)14(2)28-17/h5-8,12H,4,9-11,13H2,1-3H3,(H,25,26)
InChIKeyNXLYESRWQOHDBF-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.70
Rot. Bonds10

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

2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 120686998) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
PubChem CID120686998
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCCCOc1ccc(C(=O)CCC(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C21H25NO6/c1-4-11-27-16-7-5-15(6-8-16)19(23)9-10-20(24)22(3)13-17-12-18(21(25)26)14(2)28-17/h5-8,12H,4,9-11,13H2,1-3H3,(H,25,26)
InChIKeyNXLYESRWQOHDBF-UHFFFAOYSA-N
XLogP3.70
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(4-ethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222002
5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120686984
5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222513
2-methyl-5-[[methyl(3-propan-2-yloxypropanoyl)amino]methyl]furan-3-carboxylic acid
CID 119221935
5-[[3-(2-methoxyethoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222528
2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222646
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157
5-[[[2-(butanoylamino)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222497
2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222238
5-[[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687185
5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222267
2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid (CID 120686998) is 2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid is CCCOc1ccc(C(=O)CCC(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cc1.
What is the InChIKey of 2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is NXLYESRWQOHDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-4-11-27-16-7-5-15(6-8-16)19(23)9-10-20(24)22(3)13-17-12-18(21(25)26)14(2)28-17/h5-8,12H,4,9-11,13H2,1-3H3,(H,25,26).
What are the key properties of 2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 387.43 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 120686998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).