methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate

C22H22N4O4 — CID 47051070

IUPACmethyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)Nc1cccc(-c2nc(C3CC3)no2)c1)c1ccccc1
InChIInChI=1S/C22H22N4O4/c1-29-19(27)13-18(14-6-3-2-4-7-14)24-22(28)23-17-9-5-8-16(12-17)21-25-20(26-30-21)15-10-11-15/h2-9,12,15,18H,10-11,13H2,1H3,(H2,23,24,28)
InChIKeyFTIBCTNYRMORAO-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.04
Rot. Bonds7

About methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate

methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 47051070) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate
PubChem CID47051070
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namemethyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)Nc1cccc(-c2nc(C3CC3)no2)c1)c1ccccc1
InChIInChI=1S/C22H22N4O4/c1-29-19(27)13-18(14-6-3-2-4-7-14)24-22(28)23-17-9-5-8-16(12-17)21-25-20(26-30-21)15-10-11-15/h2-9,12,15,18H,10-11,13H2,1H3,(H2,23,24,28)
InChIKeyFTIBCTNYRMORAO-UHFFFAOYSA-N
XLogP4.04
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate (CID 47051070) is methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)CC(NC(=O)Nc1cccc(-c2nc(C3CC3)no2)c1)c1ccccc1.
What is the InChIKey of methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate?
The InChIKey is FTIBCTNYRMORAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-29-19(27)13-18(14-6-3-2-4-7-14)24-22(28)23-17-9-5-8-16(12-17)21-25-20(26-30-21)15-10-11-15/h2-9,12,15,18H,10-11,13H2,1H3,(H2,23,24,28).
What are the key properties of methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate?
methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 406.44 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 47051070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).