4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

C17H19N3O4 — CID 4548885

IUPAC4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCOc1ccccc1NC(=O)CC(NCc1cccnc1)C(=O)O
InChIInChI=1S/C17H19N3O4/c1-24-15-7-3-2-6-13(15)20-16(21)9-14(17(22)23)19-11-12-5-4-8-18-10-12/h2-8,10,14,19H,9,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyDUCULGYFXPFBSG-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.66
Rot. Bonds8

About 4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 4548885) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID4548885
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCOc1ccccc1NC(=O)CC(NCc1cccnc1)C(=O)O
InChIInChI=1S/C17H19N3O4/c1-24-15-7-3-2-6-13(15)20-16(21)9-14(17(22)23)19-11-12-5-4-8-18-10-12/h2-8,10,14,19H,9,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyDUCULGYFXPFBSG-UHFFFAOYSA-N
XLogP1.66
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 4548885) is 4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is COc1ccccc1NC(=O)CC(NCc1cccnc1)C(=O)O.
What is the InChIKey of 4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is DUCULGYFXPFBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-24-15-7-3-2-6-13(15)20-16(21)9-14(17(22)23)19-11-12-5-4-8-18-10-12/h2-8,10,14,19H,9,11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 329.36 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 4548885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).