2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid

C20H19N3O9 — CID 173495616

IUPAC2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
SMILESCC1=CC(=O)N(CC(=O)O)C(=O)C1=CC=Cc1c(C)c(C(N)=O)c(O)n(CC(=O)O)c1=O
InChIInChI=1S/C20H19N3O9/c1-9-6-13(24)22(7-14(25)26)18(30)11(9)4-3-5-12-10(2)16(17(21)29)20(32)23(19(12)31)8-15(27)28/h3-6,32H,7-8H2,1-2H3,(H2,21,29)(H,25,26)(H,27,28)
InChIKeyFGVWQBYZFOGLCG-UHFFFAOYSA-N
MW445.38 g/mol
LogP-0.61
Rot. Bonds7

About 2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid

2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid (PubChem CID 173495616) has the molecular formula C20H19N3O9 and a molecular weight of 445.38 g/mol. Its IUPAC name is 2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
PubChem CID173495616
Molecular FormulaC20H19N3O9
Molecular Weight445.38 g/mol
Exact Mass445.11
IUPAC Name2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
SMILESCC1=CC(=O)N(CC(=O)O)C(=O)C1=CC=Cc1c(C)c(C(N)=O)c(O)n(CC(=O)O)c1=O
InChIInChI=1S/C20H19N3O9/c1-9-6-13(24)22(7-14(25)26)18(30)11(9)4-3-5-12-10(2)16(17(21)29)20(32)23(19(12)31)8-15(27)28/h3-6,32H,7-8H2,1-2H3,(H2,21,29)(H,25,26)(H,27,28)
InChIKeyFGVWQBYZFOGLCG-UHFFFAOYSA-N
XLogP-0.61
TPSA197.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid (CID 173495616) is 2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid is CC1=CC(=O)N(CC(=O)O)C(=O)C1=CC=Cc1c(C)c(C(N)=O)c(O)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The InChIKey is FGVWQBYZFOGLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O9/c1-9-6-13(24)22(7-14(25)26)18(30)11(9)4-3-5-12-10(2)16(17(21)29)20(32)23(19(12)31)8-15(27)28/h3-6,32H,7-8H2,1-2H3,(H2,21,29)(H,25,26)(H,27,28).
What are the key properties of 2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid has a molecular weight of 445.38 g/mol, XLogP of -0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[5-carbamoyl-1-(carboxymethyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 173495616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).