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

C17H19N3O3 — CID 4749343

IUPAC4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCc1ccccc1NC(=O)CC(NCc1cccnc1)C(=O)O
InChIInChI=1S/C17H19N3O3/c1-12-5-2-3-7-14(12)20-16(21)9-15(17(22)23)19-11-13-6-4-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyKSUFHUZCNRCXKO-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.96
Rot. Bonds7

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

4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 4749343) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID4749343
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCc1ccccc1NC(=O)CC(NCc1cccnc1)C(=O)O
InChIInChI=1S/C17H19N3O3/c1-12-5-2-3-7-14(12)20-16(21)9-15(17(22)23)19-11-13-6-4-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyKSUFHUZCNRCXKO-UHFFFAOYSA-N
XLogP1.96
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 4749343) is 4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is Cc1ccccc1NC(=O)CC(NCc1cccnc1)C(=O)O.
What is the InChIKey of 4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is KSUFHUZCNRCXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-5-2-3-7-14(12)20-16(21)9-15(17(22)23)19-11-13-6-4-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 313.36 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 4749343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).