2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid

C19H17NO6 — CID 3322999

IUPAC2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid
SMILESCCC(NC(=O)COc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)O
InChIInChI=1S/C19H17NO6/c1-2-15(18(22)23)20-17(21)10-25-11-7-8-13-12-5-3-4-6-14(12)19(24)26-16(13)9-11/h3-9,15H,2,10H2,1H3,(H,20,21)(H,22,23)
InChIKeyGOHKFLNWKRYMFP-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.30
Rot. Bonds6

About 2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid

2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid (PubChem CID 3322999) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid
PubChem CID3322999
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid
SMILESCCC(NC(=O)COc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)O
InChIInChI=1S/C19H17NO6/c1-2-15(18(22)23)20-17(21)10-25-11-7-8-13-12-5-3-4-6-14(12)19(24)26-16(13)9-11/h3-9,15H,2,10H2,1H3,(H,20,21)(H,22,23)
InChIKeyGOHKFLNWKRYMFP-UHFFFAOYSA-N
XLogP2.30
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 171617266
2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 782946
propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431
3-(2-methylprop-2-enoxy)benzo[c]chromen-6-one
CID 721848
methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 7085258
(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
3-(2-chloroprop-2-enoxy)benzo[c]chromen-6-one
CID 806874
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 906552
(2R)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 92509236
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-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid (CID 3322999) is 2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid is CCC(NC(=O)COc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid?
The InChIKey is GOHKFLNWKRYMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-2-15(18(22)23)20-17(21)10-25-11-7-8-13-12-5-3-4-6-14(12)19(24)26-16(13)9-11/h3-9,15H,2,10H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid?
2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid is sourced from PubChem (CID 3322999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).