3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid

C12H12N2O3S — CID 114899756

IUPAC3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1nc2ccccc2s1)(C(N)=O)C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-12(10(13)15,11(16)17)6-9-14-7-4-2-3-5-8(7)18-9/h2-5H,6H2,1H3,(H2,13,15)(H,16,17)
InChIKeySSRFZGDIZAXUEF-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.41
Rot. Bonds4

About 3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid

3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid (PubChem CID 114899756) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
PubChem CID114899756
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1nc2ccccc2s1)(C(N)=O)C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-12(10(13)15,11(16)17)6-9-14-7-4-2-3-5-8(7)18-9/h2-5H,6H2,1H3,(H2,13,15)(H,16,17)
InChIKeySSRFZGDIZAXUEF-UHFFFAOYSA-N
XLogP1.41
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900324
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
CID 79818750
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid
CID 62820956
(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
CID 7129228
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid (CID 114899756) is 3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid is CC(Cc1nc2ccccc2s1)(C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid?
The InChIKey is SSRFZGDIZAXUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-12(10(13)15,11(16)17)6-9-14-7-4-2-3-5-8(7)18-9/h2-5H,6H2,1H3,(H2,13,15)(H,16,17).
What are the key properties of 3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid?
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid has a molecular weight of 264.31 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).