[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate

C17H21BrN2O4 — CID 46795186

IUPAC[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OC(C)C(=O)NC(C)(C#N)C(C)C)c1
InChIInChI=1S/C17H21BrN2O4/c1-10(2)17(4,9-19)20-15(21)11(3)24-16(22)13-8-12(23-5)6-7-14(13)18/h6-8,10-11H,1-5H3,(H,20,21)
InChIKeyVNLMSJTVWOFOCH-UHFFFAOYSA-N
MW397.27 g/mol
LogP3.06
Rot. Bonds6

About [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate

[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate (PubChem CID 46795186) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
PubChem CID46795186
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OC(C)C(=O)NC(C)(C#N)C(C)C)c1
InChIInChI=1S/C17H21BrN2O4/c1-10(2)17(4,9-19)20-15(21)11(3)24-16(22)13-8-12(23-5)6-7-14(13)18/h6-8,10-11H,1-5H3,(H,20,21)
InChIKeyVNLMSJTVWOFOCH-UHFFFAOYSA-N
XLogP3.06
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate with MolForge

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Related Compounds

[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
CID 30031214
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 8733961
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 42016238
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 46791507
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100389
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795157
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide
CID 35957798
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55420534
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 2524179
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46621681
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55325230
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-methylfuran-2-carboxylate
CID 18128445

Frequently Asked Questions

What is the IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate (CID 46795186) is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OC(C)C(=O)NC(C)(C#N)C(C)C)c1.
What is the InChIKey of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The InChIKey is VNLMSJTVWOFOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-10(2)17(4,9-19)20-15(21)11(3)24-16(22)13-8-12(23-5)6-7-14(13)18/h6-8,10-11H,1-5H3,(H,20,21).
What are the key properties of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate has a molecular weight of 397.27 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 46795186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).