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

C25H29N3O4S — CID 11648433

IUPAC3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCCCCN(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1nc(-c2cccc(OC)c2)cs1
InChIInChI=1S/C25H29N3O4S/c1-3-4-14-28(25-27-22(17-33-25)20-6-5-7-21(15-20)32-2)16-18-8-10-19(11-9-18)24(31)26-13-12-23(29)30/h5-11,15,17H,3-4,12-14,16H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyXKPLZAZJCLHWSD-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.83
Rot. Bonds12

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

3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 11648433) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID11648433
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCCCCN(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1nc(-c2cccc(OC)c2)cs1
InChIInChI=1S/C25H29N3O4S/c1-3-4-14-28(25-27-22(17-33-25)20-6-5-7-21(15-20)32-2)16-18-8-10-19(11-9-18)24(31)26-13-12-23(29)30/h5-11,15,17H,3-4,12-14,16H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyXKPLZAZJCLHWSD-UHFFFAOYSA-N
XLogP4.83
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-propylamino]methyl]benzoyl]amino]propanoic acid
CID 58675021
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775951
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 20775959
2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
CID 58675101
4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 11546915
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153
3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775846
3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid
CID 20775956
N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
CID 58675065
4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide
CID 23798248
3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 67489195

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 11648433) is 3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is CCCCN(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1nc(-c2cccc(OC)c2)cs1.
What is the InChIKey of 3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is XKPLZAZJCLHWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-3-4-14-28(25-27-22(17-33-25)20-6-5-7-21(15-20)32-2)16-18-8-10-19(11-9-18)24(31)26-13-12-23(29)30/h5-11,15,17H,3-4,12-14,16H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 467.59 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11648433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).