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

C16H20N2O5 — CID 8605762

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C
InChIInChI=1S/C16H20N2O5/c1-10(2)14(15(20)18-16(17)21)23-13(19)9-8-11-6-4-5-7-12(11)22-3/h4-10,14H,1-3H3,(H3,17,18,20,21)/b9-8+/t14-/m1/s1
InChIKeyWPRAADVLSIQPKN-MYSGNRETSA-N
MW320.35 g/mol
LogP1.47
Rot. Bonds6

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

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 8605762) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID8605762
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C
InChIInChI=1S/C16H20N2O5/c1-10(2)14(15(20)18-16(17)21)23-13(19)9-8-11-6-4-5-7-12(11)22-3/h4-10,14H,1-3H3,(H3,17,18,20,21)/b9-8+/t14-/m1/s1
InChIKeyWPRAADVLSIQPKN-MYSGNRETSA-N
XLogP1.47
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653811
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786967
[(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)-2-phenylprop-2-enoate
CID 7448198
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790969
butan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 130331874
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355539
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712550
[1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 42975583
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
2-[3-(2-methoxyphenyl)prop-2-enoyloxy]ethyl-dimethylazanium
CID 3350650
2-[3-(2-methoxyphenyl)prop-2-enoyloxy]ethyl-dimethylazanium chloride
CID 71966221

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 8605762) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is WPRAADVLSIQPKN-MYSGNRETSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(2)14(15(20)18-16(17)21)23-13(19)9-8-11-6-4-5-7-12(11)22-3/h4-10,14H,1-3H3,(H3,17,18,20,21)/b9-8+/t14-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 320.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8605762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).