3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid

C29H28ClN3O4S — CID 20775951

About 3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20775951) has the molecular formula C29H28ClN3O4S and a molecular weight of 550.08 g/mol. Its IUPAC name is 3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20775951
• Molecular Formula: C29H28ClN3O4S
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.15
• IUPAC Name: 3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: COc1ccc(CCN(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3cccc(Cl)c3)cs2)cc1
• InChI: InChI=1S/C29H28ClN3O4S/c1-37-25-11-7-20(8-12-25)14-16-33(29-32-26(19-38-29)23-3-2-4-24(30)17-23)18-21-5-9-22(10-6-21)28(36)31-15-13-27(34)35/h2-12,17,19H,13-16,18H2,1H3,(H,31,36)(H,34,35)
• InChIKey: IJGVKQADTDRZLA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid (CID 20775951) is 3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid is COc1ccc(CCN(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3cccc(Cl)c3)cs2)cc1.

What is the InChIKey of 3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is IJGVKQADTDRZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4S/c1-37-25-11-7-20(8-12-25)14-16-33(29-32-26(19-38-29)23-3-2-4-24(30)17-23)18-21-5-9-22(10-6-21)28(36)31-15-13-27(34)35/h2-12,17,19H,13-16,18H2,1H3,(H,31,36)(H,34,35).

What are the key properties of 3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 550.08 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).