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

C18H23BrN2O4 — CID 8624915

IUPAC[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCCCNC(=O)[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc(C)cc1Br
InChIInChI=1S/C18H23BrN2O4/c1-4-9-20-18(24)13(3)21-16(22)11-25-17(23)8-7-14-6-5-12(2)10-15(14)19/h5-8,10,13H,4,9,11H2,1-3H3,(H,20,24)(H,21,22)/b8-7+/t13-/m1/s1
InChIKeySIXSUSCMHKOEFO-SBDDDAINSA-N
MW411.30 g/mol
LogP2.34
Rot. Bonds8

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

[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (PubChem CID 8624915) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
PubChem CID8624915
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCCCNC(=O)[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc(C)cc1Br
InChIInChI=1S/C18H23BrN2O4/c1-4-9-20-18(24)13(3)21-16(22)11-25-17(23)8-7-14-6-5-12(2)10-15(14)19/h5-8,10,13H,4,9,11H2,1-3H3,(H,20,24)(H,21,22)/b8-7+/t13-/m1/s1
InChIKeySIXSUSCMHKOEFO-SBDDDAINSA-N
XLogP2.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.34
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

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881313
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8568716
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230953
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286825
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881494
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 51928325
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 9019134
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7835237
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881484
(2R)-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-N-propylpropanamide
CID 7581934
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881949
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287787

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (CID 8624915) is [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is CCCNC(=O)[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc(C)cc1Br.
What is the InChIKey of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The InChIKey is SIXSUSCMHKOEFO-SBDDDAINSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-4-9-20-18(24)13(3)21-16(22)11-25-17(23)8-7-14-6-5-12(2)10-15(14)19/h5-8,10,13H,4,9,11H2,1-3H3,(H,20,24)(H,21,22)/b8-7+/t13-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate has a molecular weight of 411.30 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8624915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).