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

C17H21N3O6 — CID 9309568

IUPAC[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)C[C@@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C17H21N3O6/c1-9(2)18-17(24)20-15(22)10(3)25-14(21)8-13-16(23)19-11-6-4-5-7-12(11)26-13/h4-7,9-10,13H,8H2,1-3H3,(H,19,23)(H2,18,20,22,24)/t10-,13-/m0/s1
InChIKeyXMHZLQJYMBYIJR-GWCFXTLKSA-N
MW363.37 g/mol
LogP0.94
Rot. Bonds5

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

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 9309568) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID9309568
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)C[C@@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C17H21N3O6/c1-9(2)18-17(24)20-15(22)10(3)25-14(21)8-13-16(23)19-11-6-4-5-7-12(11)26-13/h4-7,9-10,13H,8H2,1-3H3,(H,19,23)(H2,18,20,22,24)/t10-,13-/m0/s1
InChIKeyXMHZLQJYMBYIJR-GWCFXTLKSA-N
XLogP0.94
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 31873348
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309484
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309478
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 26009180
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 31571041
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309498
[(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
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309496
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309456
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9482274

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 9309568) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)C[C@@H]1Oc2ccccc2NC1=O.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is XMHZLQJYMBYIJR-GWCFXTLKSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-9(2)18-17(24)20-15(22)10(3)25-14(21)8-13-16(23)19-11-6-4-5-7-12(11)26-13/h4-7,9-10,13H,8H2,1-3H3,(H,19,23)(H2,18,20,22,24)/t10-,13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 363.37 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 9309568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).