3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid

C11H16N2O3S — CID 119190716

IUPAC3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1cscn1
InChIInChI=1S/C11H16N2O3S/c1-8(2)5-13(4-3-10(14)15)11(16)9-6-17-7-12-9/h6-8H,3-5H2,1-2H3,(H,14,15)
InChIKeyZHIAFXCVWPDUFM-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.72
Rot. Bonds6

About 3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid

3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid (PubChem CID 119190716) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid
PubChem CID119190716
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1cscn1
InChIInChI=1S/C11H16N2O3S/c1-8(2)5-13(4-3-10(14)15)11(16)9-6-17-7-12-9/h6-8H,3-5H2,1-2H3,(H,14,15)
InChIKeyZHIAFXCVWPDUFM-UHFFFAOYSA-N
XLogP1.72
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid (CID 119190716) is 3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)c1cscn1.
What is the InChIKey of 3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid?
The InChIKey is ZHIAFXCVWPDUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8(2)5-13(4-3-10(14)15)11(16)9-6-17-7-12-9/h6-8H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid?
3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119190716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).