[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

C20H20BrNO6 — CID 46607077

IUPAC[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C20H20BrNO6/c1-26-14-8-9-16(21)15(11-14)19(24)28-12-18(23)22-17(20(25)27-2)10-13-6-4-3-5-7-13/h3-9,11,17H,10,12H2,1-2H3,(H,22,23)
InChIKeyMYKWIJCPZZGAFX-UHFFFAOYSA-N
MW450.29 g/mol
LogP2.52
Rot. Bonds8

About [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 46607077) has the molecular formula C20H20BrNO6 and a molecular weight of 450.29 g/mol. Its IUPAC name is [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID46607077
Molecular FormulaC20H20BrNO6
Molecular Weight450.29 g/mol
Exact Mass449.05
IUPAC Name[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C20H20BrNO6/c1-26-14-8-9-16(21)15(11-14)19(24)28-12-18(23)22-17(20(25)27-2)10-13-6-4-3-5-7-13/h3-9,11,17H,10,12H2,1-2H3,(H,22,23)
InChIKeyMYKWIJCPZZGAFX-UHFFFAOYSA-N
XLogP2.52
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate with MolForge

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Related Compounds

[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 55424458
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524285
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397412
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177937
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxybenzoate
CID 7862103
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 8809046
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197641
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018457
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methylbenzoate
CID 55397418
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 46607077) is [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is COC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is MYKWIJCPZZGAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO6/c1-26-14-8-9-16(21)15(11-14)19(24)28-12-18(23)22-17(20(25)27-2)10-13-6-4-3-5-7-13/h3-9,11,17H,10,12H2,1-2H3,(H,22,23).
What are the key properties of [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 450.29 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 46607077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).