[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C17H19N3O5 — CID 9303939

IUPAC[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C17H19N3O5/c1-10(2)18-17(23)20-16(22)11(3)24-15(21)9-8-14-19-12-6-4-5-7-13(12)25-14/h4-11H,1-3H3,(H2,18,20,22,23)/b9-8+/t11-/m1/s1
InChIKeyBZMPDIBIFFQYHR-ANYFNZRUSA-N
MW345.36 g/mol
LogP2.01
Rot. Bonds5

About [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 9303939) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID9303939
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C17H19N3O5/c1-10(2)18-17(23)20-16(22)11(3)24-15(21)9-8-14-19-12-6-4-5-7-13(12)25-14/h4-11H,1-3H3,(H2,18,20,22,23)/b9-8+/t11-/m1/s1
InChIKeyBZMPDIBIFFQYHR-ANYFNZRUSA-N
XLogP2.01
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9065003
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 43029329
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 43029343
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303658
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303671
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303666
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9064991
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9064965
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9064963
[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303832
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303876

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 9303939) is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is CC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is BZMPDIBIFFQYHR-ANYFNZRUSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-10(2)18-17(23)20-16(22)11(3)24-15(21)9-8-14-19-12-6-4-5-7-13(12)25-14/h4-11H,1-3H3,(H2,18,20,22,23)/b9-8+/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 345.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 9303939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).