propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate

C25H27N3O6 — CID 43078085

IUPACpropan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CCCc1ncc(-c2ccccc2)o1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H27N3O6/c1-17(2)33-25(30)15-20(19-11-6-7-12-21(19)28(31)32)27-23(29)13-8-14-24-26-16-22(34-24)18-9-4-3-5-10-18/h3-7,9-12,16-17,20H,8,13-15H2,1-2H3,(H,27,29)
InChIKeyLKKWFQUDAUDLPW-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.77
Rot. Bonds11

About propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate

propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate (PubChem CID 43078085) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate
PubChem CID43078085
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Namepropan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CCCc1ncc(-c2ccccc2)o1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H27N3O6/c1-17(2)33-25(30)15-20(19-11-6-7-12-21(19)28(31)32)27-23(29)13-8-14-24-26-16-22(34-24)18-9-4-3-5-10-18/h3-7,9-12,16-17,20H,8,13-15H2,1-2H3,(H,27,29)
InChIKeyLKKWFQUDAUDLPW-UHFFFAOYSA-N
XLogP4.77
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate?
The IUPAC name of propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate (CID 43078085) is propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate.
What is the SMILES notation for propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate?
The canonical SMILES for propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate is CC(C)OC(=O)CC(NC(=O)CCCc1ncc(-c2ccccc2)o1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate?
The InChIKey is LKKWFQUDAUDLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-17(2)33-25(30)15-20(19-11-6-7-12-21(19)28(31)32)27-23(29)13-8-14-24-26-16-22(34-24)18-9-4-3-5-10-18/h3-7,9-12,16-17,20H,8,13-15H2,1-2H3,(H,27,29).
What are the key properties of propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate?
propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate has a molecular weight of 465.51 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate is sourced from PubChem (CID 43078085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).