3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid

C27H28N2O2S2 — CID 156849361

IUPAC3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H28N2O2S2/c1-19(2)16-24-26(22-10-8-21(9-11-22)23-13-15-32-18-23)28-27(33-24)29(14-12-25(30)31)17-20-6-4-3-5-7-20/h3-11,13,15,18-19H,12,14,16-17H2,1-2H3,(H,30,31)
InChIKeyOIGVRHFEPUIULF-UHFFFAOYSA-N
MW476.67 g/mol
LogP7.22
Rot. Bonds10

About 3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid

3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849361) has the molecular formula C27H28N2O2S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID156849361
Molecular FormulaC27H28N2O2S2
Molecular Weight476.67 g/mol
Exact Mass476.16
IUPAC Name3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H28N2O2S2/c1-19(2)16-24-26(22-10-8-21(9-11-22)23-13-15-32-18-23)28-27(33-24)29(14-12-25(30)31)17-20-6-4-3-5-7-20/h3-11,13,15,18-19H,12,14,16-17H2,1-2H3,(H,30,31)
InChIKeyOIGVRHFEPUIULF-UHFFFAOYSA-N
XLogP7.22
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849361) is 3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is OIGVRHFEPUIULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S2/c1-19(2)16-24-26(22-10-8-21(9-11-22)23-13-15-32-18-23)28-27(33-24)29(14-12-25(30)31)17-20-6-4-3-5-7-20/h3-11,13,15,18-19H,12,14,16-17H2,1-2H3,(H,30,31).
What are the key properties of 3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 476.67 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[5-(2-methylpropyl)-4-(4-thiophen-3-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).