(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid

C23H23Cl2N3O4 — CID 91532594

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid (PubChem CID 91532594) has the molecular formula C23H23Cl2N3O4 and a molecular weight of 476.36 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid
• PubChem CID: 91532594
• Molecular Formula: C23H23Cl2N3O4
• Molecular Weight: 476.36 g/mol
• Exact Mass: 475.11
• IUPAC Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid
• SMILES: CCC1C(=O)C(C)(C)/C1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
• InChI: InChI=1S/C23H23Cl2N3O4/c1-4-14-19(23(2,3)20(14)29)28-17(22(31)32)9-12-5-7-13(8-6-12)27-21(30)18-15(24)10-26-11-16(18)25/h5-8,10-11,14,17H,4,9H2,1-3H3,(H,27,30)(H,31,32)/b28-19+/t14?,17-/m0/s1
• InChIKey: VGKIWSDNOSLHIM-DIWSVEGUSA-N
• XLogP: 4.71
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.36
LogP ≤ 5	4.71
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-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid (CID 91532594) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid is CCC1C(=O)C(C)(C)/C1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid?

The InChIKey is VGKIWSDNOSLHIM-DIWSVEGUSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4/c1-4-14-19(23(2,3)20(14)29)28-17(22(31)32)9-12-5-7-13(8-6-12)27-21(30)18-15(24)10-26-11-16(18)25/h5-8,10-11,14,17H,4,9H2,1-3H3,(H,27,30)(H,31,32)/b28-19+/t14?,17-/m0/s1.

What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid?

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid has a molecular weight of 476.36 g/mol, XLogP of 4.71, 7 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-[(4-ethyl-2,2-dimethyl-3-oxocyclobutylidene)amino]propanoic acid is sourced from PubChem (CID 91532594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).