[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C17H21N3O5S — CID 135729820

IUPAC[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@@H](NC(=O)COC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C1CC1
InChIInChI=1S/C17H21N3O5S/c1-11(12-6-7-12)19-15(21)10-25-16(22)8-9-18-17-13-4-2-3-5-14(13)26(23,24)20-17/h2-5,11-12H,6-10H2,1H3,(H,18,20)(H,19,21)/t11-/m1/s1
InChIKeyUZWSHXLVTATDOF-LLVKDONJSA-N
MW379.44 g/mol
LogP0.57
Rot. Bonds7

About [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135729820) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135729820
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@@H](NC(=O)COC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C1CC1
InChIInChI=1S/C17H21N3O5S/c1-11(12-6-7-12)19-15(21)10-25-16(22)8-9-18-17-13-4-2-3-5-14(13)26(23,24)20-17/h2-5,11-12H,6-10H2,1H3,(H,18,20)(H,19,21)/t11-/m1/s1
InChIKeyUZWSHXLVTATDOF-LLVKDONJSA-N
XLogP0.57
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135889385
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714229
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
CID 135926631
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135875096
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583022
(1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135886742
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136701382
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
(1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714227

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135729820) is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is C[C@@H](NC(=O)COC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is UZWSHXLVTATDOF-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-11(12-6-7-12)19-15(21)10-25-16(22)8-9-18-17-13-4-2-3-5-14(13)26(23,24)20-17/h2-5,11-12H,6-10H2,1H3,(H,18,20)(H,19,21)/t11-/m1/s1.
What are the key properties of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 379.44 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135729820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).