2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid

C28H27N3O4S — CID 23737840

About 2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid

2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 23737840) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 23737840
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: 2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
• SMILES: COc1cccc(-c2csc(N(C)Cc3ccc(C(=O)NC(Cc4ccccc4)C(=O)O)cc3)n2)c1
• InChI: InChI=1S/C28H27N3O4S/c1-31(28-30-25(18-36-28)22-9-6-10-23(16-22)35-2)17-20-11-13-21(14-12-20)26(32)29-24(27(33)34)15-19-7-4-3-5-8-19/h3-14,16,18,24H,15,17H2,1-2H3,(H,29,32)(H,33,34)
• InChIKey: UAQPVVZTCUCIBL-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid (CID 23737840) is 2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid is COc1cccc(-c2csc(N(C)Cc3ccc(C(=O)NC(Cc4ccccc4)C(=O)O)cc3)n2)c1.

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

The InChIKey is UAQPVVZTCUCIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-31(28-30-25(18-36-28)22-9-6-10-23(16-22)35-2)17-20-11-13-21(14-12-20)26(32)29-24(27(33)34)15-19-7-4-3-5-8-19/h3-14,16,18,24H,15,17H2,1-2H3,(H,29,32)(H,33,34).

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

2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 501.61 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23737840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).