2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid

C17H19NO6 — CID 4668968

IUPAC2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)COc1ccc2c(C)cc(=O)oc2c1)C(=O)O
InChIInChI=1S/C17H19NO6/c1-3-4-13(17(21)22)18-15(19)9-23-11-5-6-12-10(2)7-16(20)24-14(12)8-11/h5-8,13H,3-4,9H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyRWZVDRODCAYCMG-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.85
Rot. Bonds7

About 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid

2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid (PubChem CID 4668968) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
PubChem CID4668968
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)COc1ccc2c(C)cc(=O)oc2c1)C(=O)O
InChIInChI=1S/C17H19NO6/c1-3-4-13(17(21)22)18-15(19)9-23-11-5-6-12-10(2)7-16(20)24-14(12)8-11/h5-8,13H,3-4,9H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyRWZVDRODCAYCMG-UHFFFAOYSA-N
XLogP1.85
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
N-[(2S)-5-methylhexan-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7688955
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3782124
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936
(2R)-2-[[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]acetyl]amino]propanoic acid
CID 51808687
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid
CID 71950990
N-[(2R)-2-ethylhexyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 9078860
1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-propylurea
CID 7996338
2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid
CID 73399461
N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16548257
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid (CID 4668968) is 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid is CCCC(NC(=O)COc1ccc2c(C)cc(=O)oc2c1)C(=O)O.
What is the InChIKey of 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid?
The InChIKey is RWZVDRODCAYCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-3-4-13(17(21)22)18-15(19)9-23-11-5-6-12-10(2)7-16(20)24-14(12)8-11/h5-8,13H,3-4,9H2,1-2H3,(H,18,19)(H,21,22).
What are the key properties of 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid?
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid has a molecular weight of 333.34 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid is sourced from PubChem (CID 4668968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).