3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid

C29H39N3O2S — CID 135172065

About 3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid

3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid (PubChem CID 135172065) has the molecular formula C29H39N3O2S and a molecular weight of 493.72 g/mol. Its IUPAC name is 3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid
• PubChem CID: 135172065
• Molecular Formula: C29H39N3O2S
• Molecular Weight: 493.72 g/mol
• Exact Mass: 493.28
• IUPAC Name: 3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid
• SMILES: Cc1nc(Cc2ccccc2)c(Nc2cc(C(C)CC(=O)O)ccc2N(CC(C)C)CC(C)C)s1
• InChI: InChI=1S/C29H39N3O2S/c1-19(2)17-32(18-20(3)4)27-13-12-24(21(5)14-28(33)34)16-25(27)31-29-26(30-22(6)35-29)15-23-10-8-7-9-11-23/h7-13,16,19-21,31H,14-15,17-18H2,1-6H3,(H,33,34)
• InChIKey: XPJDSHZFNWAXDN-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.72
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid?

The IUPAC name of 3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid (CID 135172065) is 3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid.

What is the SMILES notation for 3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid?

The canonical SMILES for 3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid is Cc1nc(Cc2ccccc2)c(Nc2cc(C(C)CC(=O)O)ccc2N(CC(C)C)CC(C)C)s1.

What is the InChIKey of 3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid?

The InChIKey is XPJDSHZFNWAXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2S/c1-19(2)17-32(18-20(3)4)27-13-12-24(21(5)14-28(33)34)16-25(27)31-29-26(30-22(6)35-29)15-23-10-8-7-9-11-23/h7-13,16,19-21,31H,14-15,17-18H2,1-6H3,(H,33,34).

What are the key properties of 3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid?

3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid has a molecular weight of 493.72 g/mol, XLogP of 7.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 135172065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).