(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid

C23H20Cl2N4O5 — CID 142041283

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid (PubChem CID 142041283) has the molecular formula C23H20Cl2N4O5 and a molecular weight of 503.34 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid
• PubChem CID: 142041283
• Molecular Formula: C23H20Cl2N4O5
• Molecular Weight: 503.34 g/mol
• Exact Mass: 502.08
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid
• SMILES: Cc1cccc(C)c1C(=O)Nc1ccn(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c(=O)n1
• InChI: InChI=1S/C23H20Cl2N4O5/c1-12-5-3-6-13(2)18(12)20(30)27-17-9-10-29(23(34)28-17)11-16(22(32)33)26-21(31)19-14(24)7-4-8-15(19)25/h3-10,16H,11H2,1-2H3,(H,26,31)(H,32,33)(H,27,28,30,34)/t16-/m0/s1
• InChIKey: ZVTZEMSEVQRVIR-INIZCTEOSA-N
• XLogP: 3.30
• TPSA: 130.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.34
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid (CID 142041283) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid is Cc1cccc(C)c1C(=O)Nc1ccn(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c(=O)n1.

What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid?

The InChIKey is ZVTZEMSEVQRVIR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20Cl2N4O5/c1-12-5-3-6-13(2)18(12)20(30)27-17-9-10-29(23(34)28-17)11-16(22(32)33)26-21(31)19-14(24)7-4-8-15(19)25/h3-10,16H,11H2,1-2H3,(H,26,31)(H,32,33)(H,27,28,30,34)/t16-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid?

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid has a molecular weight of 503.34 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid is sourced from PubChem (CID 142041283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).