3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid

C15H15NO5 — CID 61008302

IUPAC3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C15H15NO5/c1-2-16(8-7-13(17)18)14(19)11-9-10-5-3-4-6-12(10)21-15(11)20/h3-6,9H,2,7-8H2,1H3,(H,17,18)
InChIKeyHOIWSRJSWVWVHM-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.73
Rot. Bonds5

About 3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid

3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid (PubChem CID 61008302) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid
PubChem CID61008302
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C15H15NO5/c1-2-16(8-7-13(17)18)14(19)11-9-10-5-3-4-6-12(10)21-15(11)20/h3-6,9H,2,7-8H2,1H3,(H,17,18)
InChIKeyHOIWSRJSWVWVHM-UHFFFAOYSA-N
XLogP1.73
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diethylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 86835457
N-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 6457032
N-benzyl-2-oxo-N-(2-phenylethyl)chromene-3-carboxamide
CID 1432995
N-ethyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 94489620
N-(1-hydroxypropan-2-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 109388309
2-(N-(2-oxochromene-3-carbonyl)anilino)acetic acid
CID 54511869
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide
CID 18112982
N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
CID 51198607
N-(azetidin-3-yl)-N-ethyl-2-oxochromene-3-carboxamide
CID 66182545
2-oxochromene-3-carboxylic acid
CID 161011590
3-[1-benzofuran-2-ylmethyl(ethyl)amino]propanoic acid
CID 65062614
N-[3-(dimethylamino)-3-oxopropyl]-2-oxochromene-3-carboxamide
CID 91954791

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid (CID 61008302) is 3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid?
The InChIKey is HOIWSRJSWVWVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-2-16(8-7-13(17)18)14(19)11-9-10-5-3-4-6-12(10)21-15(11)20/h3-6,9H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid?
3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61008302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).