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

C22H25N3O2S — CID 166023479

IUPAC3-[benzyl-[5-(2-methylpropyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C22H25N3O2S/c1-16(2)13-19-21(18-9-6-11-23-14-18)24-22(28-19)25(12-10-20(26)27)15-17-7-4-3-5-8-17/h3-9,11,14,16H,10,12-13,15H2,1-2H3,(H,26,27)
InChIKeyCHLRSJKBCBGQJX-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.88
Rot. Bonds9

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

3-[benzyl-[5-(2-methylpropyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 166023479) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[benzyl-[5-(2-methylpropyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[5-(2-methylpropyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID166023479
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-[benzyl-[5-(2-methylpropyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C22H25N3O2S/c1-16(2)13-19-21(18-9-6-11-23-14-18)24-22(28-19)25(12-10-20(26)27)15-17-7-4-3-5-8-17/h3-9,11,14,16H,10,12-13,15H2,1-2H3,(H,26,27)
InChIKeyCHLRSJKBCBGQJX-UHFFFAOYSA-N
XLogP4.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.88
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-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[5-(2-methylpropyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid (CID 166023479) is 3-[benzyl-[5-(2-methylpropyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[5-(2-methylpropyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[5-(2-methylpropyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1cccnc1.
What is the InChIKey of 3-[benzyl-[5-(2-methylpropyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is CHLRSJKBCBGQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-16(2)13-19-21(18-9-6-11-23-14-18)24-22(28-19)25(12-10-20(26)27)15-17-7-4-3-5-8-17/h3-9,11,14,16H,10,12-13,15H2,1-2H3,(H,26,27).
What are the key properties of 3-[benzyl-[5-(2-methylpropyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid?
3-[benzyl-[5-(2-methylpropyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 395.53 g/mol, XLogP of 4.88, 9 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-pyridin-3-yl-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 166023479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).