[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

C18H24N2O5 — CID 2624842

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1OC
InChIInChI=1S/C18H24N2O5/c1-6-24-14-8-7-13(9-15(14)23-5)17(22)25-10-16(21)20-18(4,11-19)12(2)3/h7-9,12H,6,10H2,1-5H3,(H,20,21)/t18-/m0/s1
InChIKeyVFKVLLXTKGFDEF-SFHVURJKSA-N
MW348.40 g/mol
LogP2.31
Rot. Bonds8

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (PubChem CID 2624842) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
PubChem CID2624842
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1OC
InChIInChI=1S/C18H24N2O5/c1-6-24-14-8-7-13(9-15(14)23-5)17(22)25-10-16(21)20-18(4,11-19)12(2)3/h7-9,12H,6,10H2,1-5H3,(H,20,21)/t18-/m0/s1
InChIKeyVFKVLLXTKGFDEF-SFHVURJKSA-N
XLogP2.31
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2624843
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875986
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2651247
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2651054
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 8913145
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2651216
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 40552422
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 42016238
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 2651285
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2651140
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2650922
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725948

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (CID 2624842) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1OC.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is VFKVLLXTKGFDEF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-6-24-14-8-7-13(9-15(14)23-5)17(22)25-10-16(21)20-18(4,11-19)12(2)3/h7-9,12H,6,10H2,1-5H3,(H,20,21)/t18-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 348.40 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 2624842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).