methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate

C22H21N3O4S — CID 17458108

IUPACmethyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CC1Sc2ccccc2NC1=O
InChIInChI=1S/C22H21N3O4S/c1-29-22(28)17(10-13-12-23-15-7-3-2-6-14(13)15)24-20(26)11-19-21(27)25-16-8-4-5-9-18(16)30-19/h2-9,12,17,19,23H,10-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyJHUWMYWJIWUUFS-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.87
Rot. Bonds6

About methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate

methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate (PubChem CID 17458108) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate
PubChem CID17458108
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CC1Sc2ccccc2NC1=O
InChIInChI=1S/C22H21N3O4S/c1-29-22(28)17(10-13-12-23-15-7-3-2-6-14(13)15)24-20(26)11-19-21(27)25-16-8-4-5-9-18(16)30-19/h2-9,12,17,19,23H,10-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyJHUWMYWJIWUUFS-UHFFFAOYSA-N
XLogP2.87
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
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CID 7018187
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 2-[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 24885186
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate (CID 17458108) is methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CC1Sc2ccccc2NC1=O.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate?
The InChIKey is JHUWMYWJIWUUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-29-22(28)17(10-13-12-23-15-7-3-2-6-14(13)15)24-20(26)11-19-21(27)25-16-8-4-5-9-18(16)30-19/h2-9,12,17,19,23H,10-11H2,1H3,(H,24,26)(H,25,27).
What are the key properties of methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate?
methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate has a molecular weight of 423.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoate is sourced from PubChem (CID 17458108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).