3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid

C13H16N2O2S — CID 117415560

IUPAC3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid
SMILESCC(C)c1nc2cc(C(CN)C(=O)O)ccc2s1
InChIInChI=1S/C13H16N2O2S/c1-7(2)12-15-10-5-8(3-4-11(10)18-12)9(6-14)13(16)17/h3-5,7,9H,6,14H2,1-2H3,(H,16,17)
InChIKeyJJCLRNHXRMMCBI-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.55
Rot. Bonds4

About 3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid

3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid (PubChem CID 117415560) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid
PubChem CID117415560
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid
SMILESCC(C)c1nc2cc(C(CN)C(=O)O)ccc2s1
InChIInChI=1S/C13H16N2O2S/c1-7(2)12-15-10-5-8(3-4-11(10)18-12)9(6-14)13(16)17/h3-5,7,9H,6,14H2,1-2H3,(H,16,17)
InChIKeyJJCLRNHXRMMCBI-UHFFFAOYSA-N
XLogP2.55
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)ethanol
CID 84699598
methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate
CID 117417547
N,N-dimethyl-1-(2-propan-2-yl-1,3-benzothiazol-5-yl)ethane-1,2-diamine
CID 82501389
2-propan-2-yl-1,3-benzothiazol-5-amine
CID 69263682
5-(2-methylpropyl)-2-propan-2-yl-1,3-benzothiazole
CID 134533017
1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid
CID 117440727
3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 103499778
3-amino-2-[4-(trifluoromethyl)isoquinolin-7-yl]propanoic acid
CID 117457491
3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403
2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid
CID 82389190
3-amino-2-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 84691069
(2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid
CID 125494301

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid?
The IUPAC name of 3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid (CID 117415560) is 3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid is CC(C)c1nc2cc(C(CN)C(=O)O)ccc2s1.
What is the InChIKey of 3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid?
The InChIKey is JJCLRNHXRMMCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-7(2)12-15-10-5-8(3-4-11(10)18-12)9(6-14)13(16)17/h3-5,7,9H,6,14H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid?
3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid has a molecular weight of 264.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid is sourced from PubChem (CID 117415560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).