[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

C18H24N2O5 — CID 42016238

IUPAC[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)cc1OC
InChIInChI=1S/C18H24N2O5/c1-11(2)18(4,10-19)20-16(21)12(3)25-17(22)13-7-8-14(23-5)15(9-13)24-6/h7-9,11-12H,1-6H3,(H,20,21)/t12-,18+/m1/s1
InChIKeyLOJKESZLCNLWNO-XIKOKIGWSA-N
MW348.40 g/mol
LogP2.30
Rot. Bonds7

About [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (PubChem CID 42016238) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
PubChem CID42016238
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)cc1OC
InChIInChI=1S/C18H24N2O5/c1-11(2)18(4,10-19)20-16(21)12(3)25-17(22)13-7-8-14(23-5)15(9-13)24-6/h7-9,11-12H,1-6H3,(H,20,21)/t12-,18+/m1/s1
InChIKeyLOJKESZLCNLWNO-XIKOKIGWSA-N
XLogP2.30
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949905
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534406
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834905
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795186
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18128343
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679992
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
CID 30031214
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2624842
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320779
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2624843
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
CID 104784164

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (CID 42016238) is [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)cc1OC.
What is the InChIKey of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is LOJKESZLCNLWNO-XIKOKIGWSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-11(2)18(4,10-19)20-16(21)12(3)25-17(22)13-7-8-14(23-5)15(9-13)24-6/h7-9,11-12H,1-6H3,(H,20,21)/t12-,18+/m1/s1.
What are the key properties of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 348.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 42016238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).