(2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C24H22Cl2FN3O4 — CID 24864356

About (2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 24864356) has the molecular formula C24H22Cl2FN3O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• PubChem CID: 24864356
• Molecular Formula: C24H22Cl2FN3O4
• Molecular Weight: 506.36 g/mol
• Exact Mass: 505.10
• IUPAC Name: (2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• SMILES: CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3cc(F)c(Cl)cc3Cl)C(=O)O)cc2)n1
• InChI: InChI=1S/C24H22Cl2FN3O4/c1-28-22-4-2-3-15(29-22)9-10-34-16-7-5-14(6-8-16)11-21(24(32)33)30-23(31)17-12-20(27)19(26)13-18(17)25/h2-8,12-13,21H,9-11H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
• InChIKey: JPCYZCMKBGOOEK-NRFANRHFSA-N
• XLogP: 4.62
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 24864356) is (2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3cc(F)c(Cl)cc3Cl)C(=O)O)cc2)n1.

What is the InChIKey of (2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The InChIKey is JPCYZCMKBGOOEK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O4/c1-28-22-4-2-3-15(29-22)9-10-34-16-7-5-14(6-8-16)11-21(24(32)33)30-23(31)17-12-20(27)19(26)13-18(17)25/h2-8,12-13,21H,9-11H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1.

What are the key properties of (2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

(2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 506.36 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 24864356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).