[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C21H22N2O4S — CID 7520482

IUPAC[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCC[C@@H](NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-2-6-16(14-7-4-3-5-8-14)22-19(24)12-27-21(26)15-9-10-18-17(11-15)23-20(25)13-28-18/h3-5,7-11,16H,2,6,12-13H2,1H3,(H,22,24)(H,23,25)/t16-/m1/s1
InChIKeyVKNBABHCYZPQQG-MRXNPFEDSA-N
MW398.48 g/mol
LogP3.55
Rot. Bonds7

About [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 7520482) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID7520482
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCC[C@@H](NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-2-6-16(14-7-4-3-5-8-14)22-19(24)12-27-21(26)15-9-10-18-17(11-15)23-20(25)13-28-18/h3-5,7-11,16H,2,6,12-13H2,1H3,(H,22,24)(H,23,25)/t16-/m1/s1
InChIKeyVKNBABHCYZPQQG-MRXNPFEDSA-N
XLogP3.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46810810
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46606770
[2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292036
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
[2-(3-acetylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506067
[2-(2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292138
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563138
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 7520482) is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CCC[C@@H](NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is VKNBABHCYZPQQG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-2-6-16(14-7-4-3-5-8-14)22-19(24)12-27-21(26)15-9-10-18-17(11-15)23-20(25)13-28-18/h3-5,7-11,16H,2,6,12-13H2,1H3,(H,22,24)(H,23,25)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 7520482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).