2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid

C23H23NO6 — CID 3731948

IUPAC2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
SMILESCCCc1cc(=O)oc2c(C)c(OCC(=O)NC(C(=O)O)c3ccccc3)ccc12
InChIInChI=1S/C23H23NO6/c1-3-7-16-12-20(26)30-22-14(2)18(11-10-17(16)22)29-13-19(25)24-21(23(27)28)15-8-5-4-6-9-15/h4-6,8-12,21H,3,7,13H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyPBKLZGWBZVBQNV-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.37
Rot. Bonds8

About 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid

2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid (PubChem CID 3731948) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
PubChem CID3731948
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
SMILESCCCc1cc(=O)oc2c(C)c(OCC(=O)NC(C(=O)O)c3ccccc3)ccc12
InChIInChI=1S/C23H23NO6/c1-3-7-16-12-20(26)30-22-14(2)18(11-10-17(16)22)29-13-19(25)24-21(23(27)28)15-8-5-4-6-9-15/h4-6,8-12,21H,3,7,13H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyPBKLZGWBZVBQNV-UHFFFAOYSA-N
XLogP3.37
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.37
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

2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid
CID 71951004
(2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 26917736
methyl 2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 4914970
(2R)-2-[[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6353187
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(1-phenylethyl)acetamide
CID 18202496
(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
CID 44667762
(2S)-2-[[2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 981826
2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 4562834
N-[(2R)-2-hydroxy-2-phenylethyl]-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 40825213
N-(2-hydroxy-2-phenylethyl)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 4838441
5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 3412961
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3782124

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid (CID 3731948) is 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid is CCCc1cc(=O)oc2c(C)c(OCC(=O)NC(C(=O)O)c3ccccc3)ccc12.
What is the InChIKey of 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid?
The InChIKey is PBKLZGWBZVBQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-3-7-16-12-20(26)30-22-14(2)18(11-10-17(16)22)29-13-19(25)24-21(23(27)28)15-8-5-4-6-9-15/h4-6,8-12,21H,3,7,13H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid?
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid has a molecular weight of 409.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 3731948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).