2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid

C19H23NO4 — CID 119226788

IUPAC2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)CCc2ccc(C(C)C)cc2)cc1C(=O)O
InChIInChI=1S/C19H23NO4/c1-12(2)15-7-4-14(5-8-15)6-9-18(21)20-11-16-10-17(19(22)23)13(3)24-16/h4-5,7-8,10,12H,6,9,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyBCLMOJOBNMYVJK-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.66
Rot. Bonds7

About 2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid

2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid (PubChem CID 119226788) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
PubChem CID119226788
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)CCc2ccc(C(C)C)cc2)cc1C(=O)O
InChIInChI=1S/C19H23NO4/c1-12(2)15-7-4-14(5-8-15)6-9-18(21)20-11-16-10-17(19(22)23)13(3)24-16/h4-5,7-8,10,12H,6,9,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyBCLMOJOBNMYVJK-UHFFFAOYSA-N
XLogP3.66
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid with MolForge

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Related Compounds

2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid
CID 119226205
2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226401
5-[(4-methoxypentanoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 113382102
5-[[[2-(4-fluorophenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023784
5-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226813
5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244932
5-[[[2-(3-methoxy-4-methylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226664
2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid
CID 61023413
5-[[3-[acetyl(benzyl)amino]propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226359
5-[[[4-(hydroxymethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024302
5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687190

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid (CID 119226788) is 2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid is Cc1oc(CNC(=O)CCc2ccc(C(C)C)cc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid?
The InChIKey is BCLMOJOBNMYVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12(2)15-7-4-14(5-8-15)6-9-18(21)20-11-16-10-17(19(22)23)13(3)24-16/h4-5,7-8,10,12H,6,9,11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119226788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).