[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C21H21FN2O4S — CID 8998403

IUPAC[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESC[C@@H](OC(=O)CCN1C(=O)CSc2ccccc21)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4S/c1-14(21(27)23-12-15-6-8-16(22)9-7-15)28-20(26)10-11-24-17-4-2-3-5-18(17)29-13-19(24)25/h2-9,14H,10-13H2,1H3,(H,23,27)/t14-/m1/s1
InChIKeyPTXYAWPYEIGCSW-CQSZACIVSA-N
MW416.47 g/mol
LogP2.90
Rot. Bonds7

About [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8998403) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8998403
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESC[C@@H](OC(=O)CCN1C(=O)CSc2ccccc21)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4S/c1-14(21(27)23-12-15-6-8-16(22)9-7-15)28-20(26)10-11-24-17-4-2-3-5-18(17)29-13-19(24)25/h2-9,14H,10-13H2,1H3,(H,23,27)/t14-/m1/s1
InChIKeyPTXYAWPYEIGCSW-CQSZACIVSA-N
XLogP2.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998370
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922394
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922309
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922292
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922231
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922783
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998332
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 11934841
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922557
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673594
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449370

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8998403) is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is C[C@@H](OC(=O)CCN1C(=O)CSc2ccccc21)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is PTXYAWPYEIGCSW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-14(21(27)23-12-15-6-8-16(22)9-7-15)28-20(26)10-11-24-17-4-2-3-5-18(17)29-13-19(24)25/h2-9,14H,10-13H2,1H3,(H,23,27)/t14-/m1/s1.
What are the key properties of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 416.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8998403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).