3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

C28H25Cl2N3O3S — CID 20775846

About 3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20775846) has the molecular formula C28H25Cl2N3O3S and a molecular weight of 554.50 g/mol. Its IUPAC name is 3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20775846
• Molecular Formula: C28H25Cl2N3O3S
• Molecular Weight: 554.50 g/mol
• Exact Mass: 553.10
• IUPAC Name: 3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)Cc3ccc(Cl)c(Cl)c3)n2)cc1
• InChI: InChI=1S/C28H25Cl2N3O3S/c1-18-2-7-21(8-3-18)25-17-37-28(32-25)33(16-20-6-11-23(29)24(30)14-20)15-19-4-9-22(10-5-19)27(36)31-13-12-26(34)35/h2-11,14,17H,12-13,15-16H2,1H3,(H,31,36)(H,34,35)
• InChIKey: BAXZUTGZHNIOFR-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 20775846) is 3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is Cc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)Cc3ccc(Cl)c(Cl)c3)n2)cc1.

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

The InChIKey is BAXZUTGZHNIOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O3S/c1-18-2-7-21(8-3-18)25-17-37-28(32-25)33(16-20-6-11-23(29)24(30)14-20)15-19-4-9-22(10-5-19)27(36)31-13-12-26(34)35/h2-11,14,17H,12-13,15-16H2,1H3,(H,31,36)(H,34,35).

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

3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 554.50 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).