[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

C17H21BrN2O4 — CID 8957614

IUPAC[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-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(Br)c1
InChIInChI=1S/C17H21BrN2O4/c1-10(2)19-17(23)20-16(22)12(4)24-15(21)8-7-13-6-5-11(3)9-14(13)18/h5-10,12H,1-4H3,(H2,19,20,22,23)/b8-7+/t12-/m1/s1
InChIKeySBRRPZGWQNPGOY-ABZNLYFFSA-N
MW397.27 g/mol
LogP2.94
Rot. Bonds5

About [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (PubChem CID 8957614) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
PubChem CID8957614
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-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(Br)c1
InChIInChI=1S/C17H21BrN2O4/c1-10(2)19-17(23)20-16(22)12(4)24-15(21)8-7-13-6-5-11(3)9-14(13)18/h5-10,12H,1-4H3,(H2,19,20,22,23)/b8-7+/t12-/m1/s1
InChIKeySBRRPZGWQNPGOY-ABZNLYFFSA-N
XLogP2.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.94
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

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 8957610
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46623564
[(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
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303939
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550389
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55419270
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 54991128
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604428
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740508
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 8624915

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (CID 8957614) is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-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(Br)c1.
What is the InChIKey of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The InChIKey is SBRRPZGWQNPGOY-ABZNLYFFSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-10(2)19-17(23)20-16(22)12(4)24-15(21)8-7-13-6-5-11(3)9-14(13)18/h5-10,12H,1-4H3,(H2,19,20,22,23)/b8-7+/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate has a molecular weight of 397.27 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8957614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).