2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C21H21N3O6 — CID 118177100

About 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118177100) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• PubChem CID: 118177100
• Molecular Formula: C21H21N3O6
• Molecular Weight: 411.41 g/mol
• Exact Mass: 411.14
• IUPAC Name: 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(OCc3cccnc3)cc2)C1=O
• InChI: InChI=1S/C21H21N3O6/c25-17-7-9-24(21(29)19(17)20(28)23-11-18(26)27)12-14-3-5-16(6-4-14)30-13-15-2-1-8-22-10-15/h1-6,8,10,25H,7,9,11-13H2,(H,23,28)(H,26,27)
• InChIKey: MYDHODORVIRXCF-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.41
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118177100) is 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(OCc3cccnc3)cc2)C1=O.

What is the InChIKey of 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The InChIKey is MYDHODORVIRXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c25-17-7-9-24(21(29)19(17)20(28)23-11-18(26)27)12-14-3-5-16(6-4-14)30-13-15-2-1-8-22-10-15/h1-6,8,10,25H,7,9,11-13H2,(H,23,28)(H,26,27).

What are the key properties of 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 411.41 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118177100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).