[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C21H22N2O5S — CID 8922231

IUPAC[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)CCN2C(=O)CSc3ccccc32)c1
InChIInChI=1S/C21H22N2O5S/c1-14(21(26)22-15-6-5-7-16(12-15)27-2)28-20(25)10-11-23-17-8-3-4-9-18(17)29-13-19(23)24/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,26)/t14-/m0/s1
InChIKeyAURYURTZFWDKOT-AWEZNQCLSA-N
MW414.48 g/mol
LogP3.09
Rot. Bonds7

About [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8922231) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8922231
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)CCN2C(=O)CSc3ccccc32)c1
InChIInChI=1S/C21H22N2O5S/c1-14(21(26)22-15-6-5-7-16(12-15)27-2)28-20(25)10-11-23-17-8-3-4-9-18(17)29-13-19(23)24/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,26)/t14-/m0/s1
InChIKeyAURYURTZFWDKOT-AWEZNQCLSA-N
XLogP3.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922292
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998332
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998370
N-(3-methoxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51194798
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922394
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673671
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922309
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998403
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922783
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673669
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727538

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8922231) is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is COc1cccc(NC(=O)[C@H](C)OC(=O)CCN2C(=O)CSc3ccccc32)c1.
What is the InChIKey of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is AURYURTZFWDKOT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-14(21(26)22-15-6-5-7-16(12-15)27-2)28-20(25)10-11-23-17-8-3-4-9-18(17)29-13-19(23)24/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 414.48 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8922231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).