[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C18H24N2O4S — CID 8921892

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C18H24N2O4S/c1-3-6-13(2)19-16(21)11-24-18(23)9-10-20-14-7-4-5-8-15(14)25-12-17(20)22/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,19,21)/t13-/m1/s1
InChIKeyFLZNXRJKTBKDFN-CYBMUJFWSA-N
MW364.47 g/mol
LogP2.36
Rot. Bonds8

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8921892) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8921892
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C18H24N2O4S/c1-3-6-13(2)19-16(21)11-24-18(23)9-10-20-14-7-4-5-8-15(14)25-12-17(20)22/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,19,21)/t13-/m1/s1
InChIKeyFLZNXRJKTBKDFN-CYBMUJFWSA-N
XLogP2.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate with MolForge

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921625
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921740
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922703
(2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide
CID 9227813
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673616
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921288
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921611
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
[2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921452
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2111863

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8921892) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is CCC[C@@H](C)NC(=O)COC(=O)CCN1C(=O)CSc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is FLZNXRJKTBKDFN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-3-6-13(2)19-16(21)11-24-18(23)9-10-20-14-7-4-5-8-15(14)25-12-17(20)22/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,19,21)/t13-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 364.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8921892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).