2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

C23H19Cl2N3O6S — CID 22661289

About 2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 22661289) has the molecular formula C23H19Cl2N3O6S and a molecular weight of 536.39 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
• PubChem CID: 22661289
• Molecular Formula: C23H19Cl2N3O6S
• Molecular Weight: 536.39 g/mol
• Exact Mass: 535.04
• IUPAC Name: 2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
• SMILES: O=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)NC(CNC(=O)c2cccs2)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C23H19Cl2N3O6S/c24-15-8-13(20(30)26-10-12-3-1-4-14(29)7-12)9-16(25)19(15)22(32)28-17(23(33)34)11-27-21(31)18-5-2-6-35-18/h1-9,17,29H,10-11H2,(H,26,30)(H,27,31)(H,28,32)(H,33,34)
• InChIKey: RJTGZRPLMFNEFD-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 144.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.39
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The IUPAC name of 2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (CID 22661289) is 2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

What is the SMILES notation for 2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The canonical SMILES for 2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is O=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)NC(CNC(=O)c2cccs2)C(=O)O)c(Cl)c1.

What is the InChIKey of 2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The InChIKey is RJTGZRPLMFNEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O6S/c24-15-8-13(20(30)26-10-12-3-1-4-14(29)7-12)9-16(25)19(15)22(32)28-17(23(33)34)11-27-21(31)18-5-2-6-35-18/h1-9,17,29H,10-11H2,(H,26,30)(H,27,31)(H,28,32)(H,33,34).

What are the key properties of 2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 536.39 g/mol, XLogP of 3.30, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 22661289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).