3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid

C13H16N2O2S — CID 60829716

IUPAC3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C13H16N2O2S/c1-9(2)15(8-7-12(16)17)13-14-10-5-3-4-6-11(10)18-13/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyRAINYBGYTBHGPP-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.99
Rot. Bonds5

About 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid

3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid (PubChem CID 60829716) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
PubChem CID60829716
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C13H16N2O2S/c1-9(2)15(8-7-12(16)17)13-14-10-5-3-4-6-11(10)18-13/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyRAINYBGYTBHGPP-UHFFFAOYSA-N
XLogP2.99
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol
CID 61146234
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea
CID 45107944
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 7294703
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019319
3-[propan-2-yl(quinazolin-4-yl)amino]propanoic acid
CID 60895280
N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide
CID 111496378
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]butanamide
CID 7577310
2-[benzenesulfonyl(1,3-benzothiazol-2-yl)amino]-N-[(2S)-butan-2-yl]acetamide
CID 8537714
5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid
CID 82847204
3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium
CID 7577510
3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68647617

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid (CID 60829716) is 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid?
The InChIKey is RAINYBGYTBHGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9(2)15(8-7-12(16)17)13-14-10-5-3-4-6-11(10)18-13/h3-6,9H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid?
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid has a molecular weight of 264.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 60829716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).