(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid

C24H23Cl2N3O4 — CID 90774333

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid (PubChem CID 90774333) has the molecular formula C24H23Cl2N3O4 and a molecular weight of 488.37 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid
• PubChem CID: 90774333
• Molecular Formula: C24H23Cl2N3O4
• Molecular Weight: 488.37 g/mol
• Exact Mass: 487.11
• IUPAC Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid
• SMILES: O=C(Nc1ccc(C[C@H](/N=C2\CC(=O)C23CCCCC3)C(=O)O)cc1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C24H23Cl2N3O4/c25-16-12-27-13-17(26)21(16)22(31)28-15-6-4-14(5-7-15)10-18(23(32)33)29-19-11-20(30)24(19)8-2-1-3-9-24/h4-7,12-13,18H,1-3,8-11H2,(H,28,31)(H,32,33)/b29-19+/t18-/m0/s1
• InChIKey: NIYFVAWLCRZKIA-FEHWFRRRSA-N
• XLogP: 5.00
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.37
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid (CID 90774333) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid is O=C(Nc1ccc(C[C@H](/N=C2\CC(=O)C23CCCCC3)C(=O)O)cc1)c1c(Cl)cncc1Cl.

What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid?

The InChIKey is NIYFVAWLCRZKIA-FEHWFRRRSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4/c25-16-12-27-13-17(26)21(16)22(31)28-15-6-4-14(5-7-15)10-18(23(32)33)29-19-11-20(30)24(19)8-2-1-3-9-24/h4-7,12-13,18H,1-3,8-11H2,(H,28,31)(H,32,33)/b29-19+/t18-/m0/s1.

What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid?

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid has a molecular weight of 488.37 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid is sourced from PubChem (CID 90774333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).