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

C22H24N2O5 — CID 7448198

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1ccccc1
InChIInChI=1S/C22H24N2O5/c1-14(2)19(20(25)24-22(23)27)29-21(26)17(15-9-5-4-6-10-15)13-16-11-7-8-12-18(16)28-3/h4-14,19H,1-3H3,(H3,23,24,25,27)/b17-13+/t19-/m1/s1
InChIKeyCCRZADPSYAKJHU-XEYRCQSKSA-N
MW396.44 g/mol
LogP3.00
Rot. Bonds7

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

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 7448198) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID7448198
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1ccccc1
InChIInChI=1S/C22H24N2O5/c1-14(2)19(20(25)24-22(23)27)29-21(26)17(15-9-5-4-6-10-15)13-16-11-7-8-12-18(16)28-3/h4-14,19H,1-3H3,(H3,23,24,25,27)/b17-13+/t19-/m1/s1
InChIKeyCCRZADPSYAKJHU-XEYRCQSKSA-N
XLogP3.00
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8605762
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448203
(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5025744
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7844226
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2638443
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7844256
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 55418905
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602268
(E)-N'-[2-(2-fluorophenoxy)propanoyl]-3-(2-methoxyphenyl)-2-phenylprop-2-enehydrazide
CID 55534762
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 24530646
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7844273

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 7448198) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1ccccc1.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is CCRZADPSYAKJHU-XEYRCQSKSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14(2)19(20(25)24-22(23)27)29-21(26)17(15-9-5-4-6-10-15)13-16-11-7-8-12-18(16)28-3/h4-14,19H,1-3H3,(H3,23,24,25,27)/b17-13+/t19-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 3.00, 7 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)-2-phenylprop-2-enoate is sourced from PubChem (CID 7448198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).