[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

C21H22N2O5 — CID 9309408

IUPAC[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)C[C@@H]2Oc3ccccc3NC2=O)c1
InChIInChI=1S/C21H22N2O5/c1-12-8-9-13(2)16(10-12)23-20(25)14(3)27-19(24)11-18-21(26)22-15-6-4-5-7-17(15)28-18/h4-10,14,18H,11H2,1-3H3,(H,22,26)(H,23,25)/t14-,18-/m0/s1
InChIKeyZKZLCDLPVCDESE-KSSFIOAISA-N
MW382.42 g/mol
LogP2.96
Rot. Bonds5

About [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 9309408) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID9309408
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)C[C@@H]2Oc3ccccc3NC2=O)c1
InChIInChI=1S/C21H22N2O5/c1-12-8-9-13(2)16(10-12)23-20(25)14(3)27-19(24)11-18-21(26)22-15-6-4-5-7-17(15)28-18/h4-10,14,18H,11H2,1-3H3,(H,22,26)(H,23,25)/t14-,18-/m0/s1
InChIKeyZKZLCDLPVCDESE-KSSFIOAISA-N
XLogP2.96
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309405
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 31873348
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309498
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309496
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309484
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309568
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309478
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 40712460
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 31571041
N-(2,3-dimethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881627
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575763
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999472

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 9309408) is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is Cc1ccc(C)c(NC(=O)[C@H](C)OC(=O)C[C@@H]2Oc3ccccc3NC2=O)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is ZKZLCDLPVCDESE-KSSFIOAISA-N. The full InChI is InChI=1S/C21H22N2O5/c1-12-8-9-13(2)16(10-12)23-20(25)14(3)27-19(24)11-18-21(26)22-15-6-4-5-7-17(15)28-18/h4-10,14,18H,11H2,1-3H3,(H,22,26)(H,23,25)/t14-,18-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 382.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 9309408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).