3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid

C18H20N2O7 — CID 71950990

IUPAC3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid
SMILESCc1cc(=O)oc2cc(OCC(=O)NC(C)C(=O)NCCC(=O)O)ccc12
InChIInChI=1S/C18H20N2O7/c1-10-7-17(24)27-14-8-12(3-4-13(10)14)26-9-15(21)20-11(2)18(25)19-6-5-16(22)23/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,19,25)(H,20,21)(H,22,23)
InChIKeyBBGJYUQTRNICGI-UHFFFAOYSA-N
MW376.37 g/mol
LogP0.58
Rot. Bonds8

About 3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid

3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid (PubChem CID 71950990) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid
PubChem CID71950990
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid
SMILESCc1cc(=O)oc2cc(OCC(=O)NC(C)C(=O)NCCC(=O)O)ccc12
InChIInChI=1S/C18H20N2O7/c1-10-7-17(24)27-14-8-12(3-4-13(10)14)26-9-15(21)20-11(2)18(25)19-6-5-16(22)23/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,19,25)(H,20,21)(H,22,23)
InChIKeyBBGJYUQTRNICGI-UHFFFAOYSA-N
XLogP0.58
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 50.58
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

(2R)-2-[[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]acetyl]amino]propanoic acid
CID 51808687
2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid
CID 73399461
N-[(2S)-5-methylhexan-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7688955
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 4668968
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3782124
N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16548257
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936
N-[1-(3,4-dichlorophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42900895
N-[3-(dimethylamino)propyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 4911670
1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-propylurea
CID 7996338

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid?
The IUPAC name of 3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid (CID 71950990) is 3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid is Cc1cc(=O)oc2cc(OCC(=O)NC(C)C(=O)NCCC(=O)O)ccc12.
What is the InChIKey of 3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid?
The InChIKey is BBGJYUQTRNICGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-10-7-17(24)27-14-8-12(3-4-13(10)14)26-9-15(21)20-11(2)18(25)19-6-5-16(22)23/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,19,25)(H,20,21)(H,22,23).
What are the key properties of 3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid?
3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid has a molecular weight of 376.37 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 71950990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).