[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

C18H23BrN2O4 — CID 8957610

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)c(Br)c1
InChIInChI=1S/C18H23BrN2O4/c1-11-6-7-13(14(19)10-11)8-9-15(22)25-12(2)16(23)20-17(24)21-18(3,4)5/h6-10,12H,1-5H3,(H2,20,21,23,24)/b9-8+/t12-/m0/s1
InChIKeyOIEHWHLJYUEDSV-BCPZQOPPSA-N
MW411.30 g/mol
LogP3.33
Rot. Bonds4

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (PubChem CID 8957610) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
PubChem CID8957610
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)c(Br)c1
InChIInChI=1S/C18H23BrN2O4/c1-11-6-7-13(14(19)10-11)8-9-15(22)25-12(2)16(23)20-17(24)21-18(3,4)5/h6-10,12H,1-5H3,(H2,20,21,23,24)/b9-8+/t12-/m0/s1
InChIKeyOIEHWHLJYUEDSV-BCPZQOPPSA-N
XLogP3.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 8957614
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881413
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881415
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881444
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384877
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
CID 8628208
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46623564
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55422290
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 8738987
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885836
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 8995054
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46623560

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (CID 8957610) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)c(Br)c1.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The InChIKey is OIEHWHLJYUEDSV-BCPZQOPPSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-11-6-7-13(14(19)10-11)8-9-15(22)25-12(2)16(23)20-17(24)21-18(3,4)5/h6-10,12H,1-5H3,(H2,20,21,23,24)/b9-8+/t12-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate has a molecular weight of 411.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8957610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).