2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid

C22H21NO6 — CID 4562834

IUPAC2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(C(=O)O)c3ccccc3)c12
InChIInChI=1S/C22H21NO6/c1-3-14-11-19(25)29-17-10-13(2)9-16(20(14)17)28-12-18(24)23-21(22(26)27)15-7-5-4-6-8-15/h4-11,21H,3,12H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyHLZDGQVMTFNNGF-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.98
Rot. Bonds7

About 2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid

2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid (PubChem CID 4562834) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid
PubChem CID4562834
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(C(=O)O)c3ccccc3)c12
InChIInChI=1S/C22H21NO6/c1-3-14-11-19(25)29-17-10-13(2)9-16(20(14)17)28-12-18(24)23-21(22(26)27)15-7-5-4-6-8-15/h4-11,21H,3,12H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyHLZDGQVMTFNNGF-UHFFFAOYSA-N
XLogP2.98
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.98
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

(2S)-2-[[2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 981826
(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6351933
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3731948
2-(4,7-dimethyl-2-oxochromen-5-yl)oxy-N-(2-phenylpropyl)acetamide
CID 4909677
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3782124
(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3749841
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287
6-[[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetyl]amino]hexanoic acid
CID 3378282
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
CID 171915504
2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 43358417
4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 701525
2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-[(3R,4R)-4-methoxyoxan-3-yl]acetamide
CID 171916127

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid (CID 4562834) is 2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid is CCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(C(=O)O)c3ccccc3)c12.
What is the InChIKey of 2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid?
The InChIKey is HLZDGQVMTFNNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-14-11-19(25)29-17-10-13(2)9-16(20(14)17)28-12-18(24)23-21(22(26)27)15-7-5-4-6-8-15/h4-11,21H,3,12H2,1-2H3,(H,23,24)(H,26,27).
What are the key properties of 2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid?
2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid has a molecular weight of 395.41 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 4562834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).