[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate

C17H22N2O5 — CID 30031214

IUPAC[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(O)c1
InChIInChI=1S/C17H22N2O5/c1-10(2)17(4,9-18)19-15(21)11(3)24-16(22)13-7-6-12(23-5)8-14(13)20/h6-8,10-11,20H,1-5H3,(H,19,21)/t11-,17+/m0/s1
InChIKeyFTBXUMDEZMVEEK-APPDUMDISA-N
MW334.37 g/mol
LogP2.00
Rot. Bonds6

About [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate

[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate (PubChem CID 30031214) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
PubChem CID30031214
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(O)c1
InChIInChI=1S/C17H22N2O5/c1-10(2)17(4,9-18)19-15(21)11(3)24-16(22)13-7-6-12(23-5)8-14(13)20/h6-8,10-11,20H,1-5H3,(H,19,21)/t11-,17+/m0/s1
InChIKeyFTBXUMDEZMVEEK-APPDUMDISA-N
XLogP2.00
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[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] 2-amino-4-nitrobenzoate
CID 18100389
[(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-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
CID 55418301
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949905
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide
CID 35957798
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789655
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-methylfuran-2-carboxylate
CID 18128445
[(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
N-[(2R)-2-cyano-3-methylbutan-2-yl]-3-methoxybenzamide
CID 39963760

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate?
The IUPAC name of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate (CID 30031214) is [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(O)c1.
What is the InChIKey of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate?
The InChIKey is FTBXUMDEZMVEEK-APPDUMDISA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10(2)17(4,9-18)19-15(21)11(3)24-16(22)13-7-6-12(23-5)8-14(13)20/h6-8,10-11,20H,1-5H3,(H,19,21)/t11-,17+/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate?
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate has a molecular weight of 334.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate is sourced from PubChem (CID 30031214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).