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

C19H21NO8 — CID 71951004

IUPAC2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid
SMILESCCCc1cc(=O)oc2c(C)c(OCC(=O)NC(CC(=O)O)C(=O)O)ccc12
InChIInChI=1S/C19H21NO8/c1-3-4-11-7-17(24)28-18-10(2)14(6-5-12(11)18)27-9-15(21)20-13(19(25)26)8-16(22)23/h5-7,13H,3-4,8-9H2,1-2H3,(H,20,21)(H,22,23)(H,25,26)
InChIKeyRUECZFXGDRDGQX-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.48
Rot. Bonds9

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

2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid (PubChem CID 71951004) has the molecular formula C19H21NO8 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid
PubChem CID71951004
Molecular FormulaC19H21NO8
Molecular Weight391.38 g/mol
Exact Mass391.13
IUPAC Name2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid
SMILESCCCc1cc(=O)oc2c(C)c(OCC(=O)NC(CC(=O)O)C(=O)O)ccc12
InChIInChI=1S/C19H21NO8/c1-3-4-11-7-17(24)28-18-10(2)14(6-5-12(11)18)27-9-15(21)20-13(19(25)26)8-16(22)23/h5-7,13H,3-4,8-9H2,1-2H3,(H,20,21)(H,22,23)(H,25,26)
InChIKeyRUECZFXGDRDGQX-UHFFFAOYSA-N
XLogP1.48
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.48
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-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3731948
(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-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
CID 44667762
5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 3412961
2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 770817
3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5237987
8-methyl-7-prop-2-enoxy-4-propylchromen-2-one
CID 23459774
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-octan-2-yl]acetamide
CID 8564343
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(1-phenylethyl)acetamide
CID 18202496
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8563690
8-methyl-7-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethoxy]-4-propylchromen-2-one
CID 2205601

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid (CID 71951004) is 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid is CCCc1cc(=O)oc2c(C)c(OCC(=O)NC(CC(=O)O)C(=O)O)ccc12.
What is the InChIKey of 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid?
The InChIKey is RUECZFXGDRDGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO8/c1-3-4-11-7-17(24)28-18-10(2)14(6-5-12(11)18)27-9-15(21)20-13(19(25)26)8-16(22)23/h5-7,13H,3-4,8-9H2,1-2H3,(H,20,21)(H,22,23)(H,25,26).
What are the key properties of 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid?
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid has a molecular weight of 391.38 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid is sourced from PubChem (CID 71951004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).