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

C21H22N2O6 — CID 9309498

IUPAC[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCCOc1ccccc1NC(=O)[C@H](C)OC(=O)C[C@@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C21H22N2O6/c1-3-27-16-10-6-4-8-14(16)22-20(25)13(2)28-19(24)12-18-21(26)23-15-9-5-7-11-17(15)29-18/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)(H,23,26)/t13-,18-/m0/s1
InChIKeyLFABXUUKRGQWIC-UGSOOPFHSA-N
MW398.42 g/mol
LogP2.75
Rot. Bonds7

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

[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 9309498) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID9309498
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCCOc1ccccc1NC(=O)[C@H](C)OC(=O)C[C@@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C21H22N2O6/c1-3-27-16-10-6-4-8-14(16)22-20(25)13(2)28-19(24)12-18-21(26)23-15-9-5-7-11-17(15)29-18/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)(H,23,26)/t13-,18-/m0/s1
InChIKeyLFABXUUKRGQWIC-UGSOOPFHSA-N
XLogP2.75
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309496
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 31873348
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309405
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309408
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309484
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 26009180
[(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
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309456
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate
CID 46621239
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 8948060
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274399

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 9309498) is [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is CCOc1ccccc1NC(=O)[C@H](C)OC(=O)C[C@@H]1Oc2ccccc2NC1=O.
What is the InChIKey of [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is LFABXUUKRGQWIC-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-27-16-10-6-4-8-14(16)22-20(25)13(2)28-19(24)12-18-21(26)23-15-9-5-7-11-17(15)29-18/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)(H,23,26)/t13-,18-/m0/s1.
What are the key properties of [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 398.42 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 9309498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).