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

C15H16N2O3S — CID 114900324

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1nc2ccccc2s1)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C15H16N2O3S/c1-15(14(19)20,13(18)16-9-6-7-9)8-12-17-10-4-2-3-5-11(10)21-12/h2-5,9H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyCMAIKVQQZBSTKU-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.21
Rot. Bonds5

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

2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid (PubChem CID 114900324) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
PubChem CID114900324
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1nc2ccccc2s1)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C15H16N2O3S/c1-15(14(19)20,13(18)16-9-6-7-9)8-12-17-10-4-2-3-5-11(10)21-12/h2-5,9H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyCMAIKVQQZBSTKU-UHFFFAOYSA-N
XLogP2.21
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.21
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

N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride
CID 119476435
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate
CID 60560756
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride
CID 119426384
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
(2R)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-cyclopropyl-2-phenylacetamide
CID 8803422
2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900410
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 163306556
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid (CID 114900324) is 2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid is CC(Cc1nc2ccccc2s1)(C(=O)O)C(=O)NC1CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The InChIKey is CMAIKVQQZBSTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-15(14(19)20,13(18)16-9-6-7-9)8-12-17-10-4-2-3-5-11(10)21-12/h2-5,9H,6-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114900324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).