3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid

C16H17NO4 — CID 6489244

IUPAC3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid
SMILESCc1ccc(CCC(=O)Nc2c(C)cccc2C(=O)O)o1
InChIInChI=1S/C16H17NO4/c1-10-4-3-5-13(16(19)20)15(10)17-14(18)9-8-12-7-6-11(2)21-12/h3-7H,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAXYVUOMAWGNWGJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.17
Rot. Bonds5

About 3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid

3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid (PubChem CID 6489244) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid
PubChem CID6489244
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid
SMILESCc1ccc(CCC(=O)Nc2c(C)cccc2C(=O)O)o1
InChIInChI=1S/C16H17NO4/c1-10-4-3-5-13(16(19)20)15(10)17-14(18)9-8-12-7-6-11(2)21-12/h3-7H,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAXYVUOMAWGNWGJ-UHFFFAOYSA-N
XLogP3.17
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid
CID 28778668
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235606
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
CID 43358339
3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid
CID 43171851
2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbenzoic acid
CID 43358371
3-(5-methylfuran-2-yl)-N-[3-[3-(5-methylfuran-2-yl)propanoylamino]propyl]propanamide
CID 4780000
3-methyl-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]benzoic acid
CID 43358370
N-(4-ethoxyphenyl)-3-(5-methylfuran-2-yl)propanamide
CID 2243182
3-(furan-2-yl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 18084161
N-(2,6-dimethylphenyl)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetyl]amino]acetamide
CID 9102594

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid (CID 6489244) is 3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid is Cc1ccc(CCC(=O)Nc2c(C)cccc2C(=O)O)o1.
What is the InChIKey of 3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid?
The InChIKey is AXYVUOMAWGNWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-4-3-5-13(16(19)20)15(10)17-14(18)9-8-12-7-6-11(2)21-12/h3-7H,8-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid?
3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 6489244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).