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

C23H22N2O7 — CID 73399461

IUPAC2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid
SMILESCc1cc(=O)oc2cc(OCC(=O)NC(C)C(=O)NC(C(=O)O)c3ccccc3)ccc12
InChIInChI=1S/C23H22N2O7/c1-13-10-20(27)32-18-11-16(8-9-17(13)18)31-12-19(26)24-14(2)22(28)25-21(23(29)30)15-6-4-3-5-7-15/h3-11,14,21H,12H2,1-2H3,(H,24,26)(H,25,28)(H,29,30)
InChIKeyQHHBVIGRDJSDLL-UHFFFAOYSA-N
MW438.44 g/mol
LogP1.93
Rot. Bonds8

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

2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid (PubChem CID 73399461) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid
PubChem CID73399461
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Name2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid
SMILESCc1cc(=O)oc2cc(OCC(=O)NC(C)C(=O)NC(C(=O)O)c3ccccc3)ccc12
InChIInChI=1S/C23H22N2O7/c1-13-10-20(27)32-18-11-16(8-9-17(13)18)31-12-19(26)24-14(2)22(28)25-21(23(29)30)15-6-4-3-5-7-15/h3-11,14,21H,12H2,1-2H3,(H,24,26)(H,25,28)(H,29,30)
InChIKeyQHHBVIGRDJSDLL-UHFFFAOYSA-N
XLogP1.93
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3782124
3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid
CID 71950990
(2R)-2-[[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]acetyl]amino]propanoic acid
CID 51808687
(2R)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5428805
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 4668968
N-[(2S)-5-methylhexan-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7688955
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936
(2S)-2-[[2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 981826
N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16548257
N-[1-(3,4-dichlorophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42900895
N-(2,2-diphenylpropyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 27448091
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid?
The IUPAC name of 2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid (CID 73399461) is 2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid is Cc1cc(=O)oc2cc(OCC(=O)NC(C)C(=O)NC(C(=O)O)c3ccccc3)ccc12.
What is the InChIKey of 2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid?
The InChIKey is QHHBVIGRDJSDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-13-10-20(27)32-18-11-16(8-9-17(13)18)31-12-19(26)24-14(2)22(28)25-21(23(29)30)15-6-4-3-5-7-15/h3-11,14,21H,12H2,1-2H3,(H,24,26)(H,25,28)(H,29,30).
What are the key properties of 2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid?
2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid has a molecular weight of 438.44 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 73399461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).