[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C17H22N2O6 — CID 7653811

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1
InChIInChI=1S/C17H22N2O6/c1-10(2)15(16(21)19-17(18)22)25-14(20)8-5-11-9-12(23-3)6-7-13(11)24-4/h5-10,15H,1-4H3,(H3,18,19,21,22)/b8-5+/t15-/m1/s1
InChIKeyOMVQOMHQZGHWLJ-SBJJXXPASA-N
MW350.37 g/mol
LogP1.48
Rot. Bonds7

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7653811) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7653811
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1
InChIInChI=1S/C17H22N2O6/c1-10(2)15(16(21)19-17(18)22)25-14(20)8-5-11-9-12(23-3)6-7-13(11)24-4/h5-10,15H,1-4H3,(H3,18,19,21,22)/b8-5+/t15-/m1/s1
InChIKeyOMVQOMHQZGHWLJ-SBJJXXPASA-N
XLogP1.48
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.48
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-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971512
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8605762
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790969
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 46790952
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786967
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949531
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 42970338
3-(2,5-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 732638
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 11919396
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604433
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846762
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653838

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 7653811) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is OMVQOMHQZGHWLJ-SBJJXXPASA-N. The full InChI is InChI=1S/C17H22N2O6/c1-10(2)15(16(21)19-17(18)22)25-14(20)8-5-11-9-12(23-3)6-7-13(11)24-4/h5-10,15H,1-4H3,(H3,18,19,21,22)/b8-5+/t15-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 350.37 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7653811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).