2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid

C17H21N3O3S — CID 122100529

IUPAC2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)NCCc1nc2ccccc2s1)C1CC1
InChIInChI=1S/C17H21N3O3S/c1-11(17(22)23)20(12-6-7-12)10-15(21)18-9-8-16-19-13-4-2-3-5-14(13)24-16/h2-5,11-12H,6-10H2,1H3,(H,18,21)(H,22,23)
InChIKeyUVKGYZSXVAVKRK-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.89
Rot. Bonds8

About 2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid

2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid (PubChem CID 122100529) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
PubChem CID122100529
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)NCCc1nc2ccccc2s1)C1CC1
InChIInChI=1S/C17H21N3O3S/c1-11(17(22)23)20(12-6-7-12)10-15(21)18-9-8-16-19-13-4-2-3-5-14(13)24-16/h2-5,11-12H,6-10H2,1H3,(H,18,21)(H,22,23)
InChIKeyUVKGYZSXVAVKRK-UHFFFAOYSA-N
XLogP1.89
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 123251133
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 78818801
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 78817666
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(oxan-4-yl)acetamide
CID 71983741
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 18087619
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 47011171
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-phenylsulfanylacetamide
CID 51207948
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
2-[4-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 43037866

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid (CID 122100529) is 2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid is CC(C(=O)O)N(CC(=O)NCCc1nc2ccccc2s1)C1CC1.
What is the InChIKey of 2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid?
The InChIKey is UVKGYZSXVAVKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11(17(22)23)20(12-6-7-12)10-15(21)18-9-8-16-19-13-4-2-3-5-14(13)24-16/h2-5,11-12H,6-10H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid?
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid has a molecular weight of 347.44 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122100529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).