[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate

C17H24BrNO5 — CID 8851892

IUPAC[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)NCC(C)C)cc(Br)c1OC
InChIInChI=1S/C17H24BrNO5/c1-6-23-14-8-12(7-13(18)15(14)22-5)17(21)24-11(4)16(20)19-9-10(2)3/h7-8,10-11H,6,9H2,1-5H3,(H,19,20)/t11-/m1/s1
InChIKeyWWNIKCWPDGGWNE-LLVKDONJSA-N
MW402.29 g/mol
LogP3.17
Rot. Bonds8

About [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate (PubChem CID 8851892) has the molecular formula C17H24BrNO5 and a molecular weight of 402.29 g/mol. Its IUPAC name is [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate
PubChem CID8851892
Molecular FormulaC17H24BrNO5
Molecular Weight402.29 g/mol
Exact Mass401.08
IUPAC Name[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)NCC(C)C)cc(Br)c1OC
InChIInChI=1S/C17H24BrNO5/c1-6-23-14-8-12(7-13(18)15(14)22-5)17(21)24-11(4)16(20)19-9-10(2)3/h7-8,10-11H,6,9H2,1-5H3,(H,19,20)/t11-/m1/s1
InChIKeyWWNIKCWPDGGWNE-LLVKDONJSA-N
XLogP3.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557938
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634730
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate
CID 51907878
[1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 46794748
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8600945
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 2637745
3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43627113
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2637860
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 8603349
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014447
(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
CID 6914992
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46626323

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate?
The IUPAC name of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate (CID 8851892) is [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)O[C@H](C)C(=O)NCC(C)C)cc(Br)c1OC.
What is the InChIKey of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate?
The InChIKey is WWNIKCWPDGGWNE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24BrNO5/c1-6-23-14-8-12(7-13(18)15(14)22-5)17(21)24-11(4)16(20)19-9-10(2)3/h7-8,10-11H,6,9H2,1-5H3,(H,19,20)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate?
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate has a molecular weight of 402.29 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 8851892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).