[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate

C17H20F2N2O5S — CID 7679992

IUPAC[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H20F2N2O5S/c1-10(2)17(4,9-20)21-14(22)11(3)26-15(23)12-5-7-13(8-6-12)27(24,25)16(18)19/h5-8,10-11,16H,1-4H3,(H,21,22)/t11-,17+/m1/s1
InChIKeyJQKBLKRRBHGWDQ-DIFFPNOSSA-N
MW402.42 g/mol
LogP2.28
Rot. Bonds7

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

[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 7679992) has the molecular formula C17H20F2N2O5S and a molecular weight of 402.42 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID7679992
Molecular FormulaC17H20F2N2O5S
Molecular Weight402.42 g/mol
Exact Mass402.11
IUPAC Name[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H20F2N2O5S/c1-10(2)17(4,9-20)21-14(22)11(3)26-15(23)12-5-7-13(8-6-12)27(24,25)16(18)19/h5-8,10-11,16H,1-4H3,(H,21,22)/t11-,17+/m1/s1
InChIKeyJQKBLKRRBHGWDQ-DIFFPNOSSA-N
XLogP2.28
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834905
[(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
[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] 3-(methylsulfamoyl)benzoate
CID 9320779
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 42016238
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951876
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951920
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679828
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951931
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 18080217
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679636

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (CID 7679992) is [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is JQKBLKRRBHGWDQ-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H20F2N2O5S/c1-10(2)17(4,9-20)21-14(22)11(3)26-15(23)12-5-7-13(8-6-12)27(24,25)16(18)19/h5-8,10-11,16H,1-4H3,(H,21,22)/t11-,17+/m1/s1.
What are the key properties of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 402.42 g/mol, XLogP of 2.28, 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] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 7679992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).