(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide

C25H23Cl2N3O4 — CID 137081024

About (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide

(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide (PubChem CID 137081024) has the molecular formula C25H23Cl2N3O4 and a molecular weight of 500.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
• PubChem CID: 137081024
• Molecular Formula: C25H23Cl2N3O4
• Molecular Weight: 500.38 g/mol
• Exact Mass: 499.11
• IUPAC Name: (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
• SMILES: C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@@H](Cc1ccccc1)C(=O)N/N=C\c1ccccc1O
• InChI: InChI=1S/C25H23Cl2N3O4/c1-16(34-23-12-11-19(26)14-20(23)27)24(32)29-21(13-17-7-3-2-4-8-17)25(33)30-28-15-18-9-5-6-10-22(18)31/h2-12,14-16,21,31H,13H2,1H3,(H,29,32)(H,30,33)/b28-15-/t16-,21-/m0/s1
• InChIKey: IGASXASVGZIHOW-OIZHUFKMSA-N
• XLogP: 4.34
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide (CID 137081024) is (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@@H](Cc1ccccc1)C(=O)N/N=C\c1ccccc1O.

What is the InChIKey of (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide?

The InChIKey is IGASXASVGZIHOW-OIZHUFKMSA-N. The full InChI is InChI=1S/C25H23Cl2N3O4/c1-16(34-23-12-11-19(26)14-20(23)27)24(32)29-21(13-17-7-3-2-4-8-17)25(33)30-28-15-18-9-5-6-10-22(18)31/h2-12,14-16,21,31H,13H2,1H3,(H,29,32)(H,30,33)/b28-15-/t16-,21-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide?

(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide has a molecular weight of 500.38 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide is sourced from PubChem (CID 137081024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).