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

C25H27N3O2S — CID 156849237

IUPAC3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C25H27N3O2S/c1-17(2)14-22-24(20-8-9-21-19(15-20)10-12-26-21)27-25(31-22)28(13-11-23(29)30)16-18-6-4-3-5-7-18/h3-10,12,15,17,26H,11,13-14,16H2,1-2H3,(H,29,30)
InChIKeyOORRULKZJUQICR-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.97
Rot. Bonds9

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

3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849237) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID156849237
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C25H27N3O2S/c1-17(2)14-22-24(20-8-9-21-19(15-20)10-12-26-21)27-25(31-22)28(13-11-23(29)30)16-18-6-4-3-5-7-18/h3-10,12,15,17,26H,11,13-14,16H2,1-2H3,(H,29,30)
InChIKeyOORRULKZJUQICR-UHFFFAOYSA-N
XLogP5.97
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849237) is 3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc2[nH]ccc2c1.
What is the InChIKey of 3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is OORRULKZJUQICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-17(2)14-22-24(20-8-9-21-19(15-20)10-12-26-21)27-25(31-22)28(13-11-23(29)30)16-18-6-4-3-5-7-18/h3-10,12,15,17,26H,11,13-14,16H2,1-2H3,(H,29,30).
What are the key properties of 3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 433.58 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[4-(1H-indol-5-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).