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

C20H26N2O4S — CID 8922309

IUPAC[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESC[C@@H](OC(=O)CCN1C(=O)CSc2ccccc21)C(=O)NC1CCCCC1
InChIInChI=1S/C20H26N2O4S/c1-14(20(25)21-15-7-3-2-4-8-15)26-19(24)11-12-22-16-9-5-6-10-17(16)27-13-18(22)23/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,21,25)/t14-/m1/s1
InChIKeyOOZPATYKRBQESH-CQSZACIVSA-N
MW390.51 g/mol
LogP2.90
Rot. Bonds6

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

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8922309) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8922309
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESC[C@@H](OC(=O)CCN1C(=O)CSc2ccccc21)C(=O)NC1CCCCC1
InChIInChI=1S/C20H26N2O4S/c1-14(20(25)21-15-7-3-2-4-8-15)26-19(24)11-12-22-16-9-5-6-10-17(16)27-13-18(22)23/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,21,25)/t14-/m1/s1
InChIKeyOOZPATYKRBQESH-CQSZACIVSA-N
XLogP2.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate with MolForge

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922394
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 4843139
[(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-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998370
N-cyclooctyl-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 27667405
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922557
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922292
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998403
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998332
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8922309) is [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is C[C@@H](OC(=O)CCN1C(=O)CSc2ccccc21)C(=O)NC1CCCCC1.
What is the InChIKey of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is OOZPATYKRBQESH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-14(20(25)21-15-7-3-2-4-8-15)26-19(24)11-12-22-16-9-5-6-10-17(16)27-13-18(22)23/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,21,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 390.51 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8922309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).