methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate

C18H24BrNO6 — CID 55400206

IUPACmethyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C18H24BrNO6/c1-11(2)9-15(18(23)24-4)20-16(21)10-25-17(22)12(3)26-14-7-5-13(19)6-8-14/h5-8,11-12,15H,9-10H2,1-4H3,(H,20,21)
InChIKeyGWJNBMIKWYJEMF-UHFFFAOYSA-N
MW430.30 g/mol
LogP2.46
Rot. Bonds9

About methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate

methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate (PubChem CID 55400206) has the molecular formula C18H24BrNO6 and a molecular weight of 430.30 g/mol. Its IUPAC name is methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate
PubChem CID55400206
Molecular FormulaC18H24BrNO6
Molecular Weight430.30 g/mol
Exact Mass429.08
IUPAC Namemethyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C18H24BrNO6/c1-11(2)9-15(18(23)24-4)20-16(21)10-25-17(22)12(3)26-14-7-5-13(19)6-8-14/h5-8,11-12,15H,9-10H2,1-4H3,(H,20,21)
InChIKeyGWJNBMIKWYJEMF-UHFFFAOYSA-N
XLogP2.46
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[[2-[2-(3-chlorophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate
CID 46608421
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7742947
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 51415222
[2-(ethylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 7754745
methyl 2-[[2-[2-(4-methoxyanilino)-2-oxoethoxy]acetyl]amino]-4-methylpentanoate
CID 3943629
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
methyl (2R)-2-[[2-[2-(4-acetylphenoxy)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 8806342
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 9406247
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate
CID 55378617
methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate
CID 55402517
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7743048
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984743

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate (CID 55400206) is methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)COC(=O)C(C)Oc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate?
The InChIKey is GWJNBMIKWYJEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO6/c1-11(2)9-15(18(23)24-4)20-16(21)10-25-17(22)12(3)26-14-7-5-13(19)6-8-14/h5-8,11-12,15H,9-10H2,1-4H3,(H,20,21).
What are the key properties of methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate has a molecular weight of 430.30 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 55400206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).