3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid

C19H20N2O6 — CID 67602462

IUPAC3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)c1ccnc(-c2cc(CCC(=O)O)ccn2)c1
InChIInChI=1S/C19H20N2O6/c1-2-27-19(26)14(11-18(24)25)13-6-8-21-16(10-13)15-9-12(5-7-20-15)3-4-17(22)23/h5-10,14H,2-4,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyOYZZTOFOMAVBGW-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.28
Rot. Bonds9

About 3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid

3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid (PubChem CID 67602462) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid
PubChem CID67602462
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)c1ccnc(-c2cc(CCC(=O)O)ccn2)c1
InChIInChI=1S/C19H20N2O6/c1-2-27-19(26)14(11-18(24)25)13-6-8-21-16(10-13)15-9-12(5-7-20-15)3-4-17(22)23/h5-10,14H,2-4,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyOYZZTOFOMAVBGW-UHFFFAOYSA-N
XLogP2.28
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid (CID 67602462) is 3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C(CC(=O)O)c1ccnc(-c2cc(CCC(=O)O)ccn2)c1.
What is the InChIKey of 3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid?
The InChIKey is OYZZTOFOMAVBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-2-27-19(26)14(11-18(24)25)13-6-8-21-16(10-13)15-9-12(5-7-20-15)3-4-17(22)23/h5-10,14H,2-4,11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid?
3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid has a molecular weight of 372.38 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-carboxyethyl)-2-pyridinyl]-4-pyridinyl]-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 67602462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).