2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid

C15H15NO4 — CID 28778668

IUPAC2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)CCc1ccco1
InChIInChI=1S/C15H15NO4/c1-10-4-2-6-12(15(18)19)14(10)16-13(17)8-7-11-5-3-9-20-11/h2-6,9H,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyZKOSYKNNUMSPPC-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.86
Rot. Bonds5

About 2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid

2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid (PubChem CID 28778668) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid
PubChem CID28778668
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)CCc1ccco1
InChIInChI=1S/C15H15NO4/c1-10-4-2-6-12(15(18)19)14(10)16-13(17)8-7-11-5-3-9-20-11/h2-6,9H,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyZKOSYKNNUMSPPC-UHFFFAOYSA-N
XLogP2.86
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[3-(5-methylfuran-2-yl)propanoylamino]benzoic acid
CID 6489244
3-(furan-2-yl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 18084161
2-[3-(furan-2-yl)propanoylamino]pyridine-3-carboxylic acid
CID 63652519
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid
CID 82811030
3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235606
3-(furan-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 18863031
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
CID 43358339
N-ethyl-3-(furan-2-yl)propanamide
CID 60690706
3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid
CID 43171851
2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbenzoic acid
CID 43358371

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid (CID 28778668) is 2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC(=O)CCc1ccco1.
What is the InChIKey of 2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid?
The InChIKey is ZKOSYKNNUMSPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-10-4-2-6-12(15(18)19)14(10)16-13(17)8-7-11-5-3-9-20-11/h2-6,9H,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid?
2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid has a molecular weight of 273.29 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)propanoylamino]-3-methylbenzoic acid is sourced from PubChem (CID 28778668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).