[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

C19H28N2O5S — CID 11917267

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1
InChIInChI=1S/C19H28N2O5S/c1-4-14(2)20-18(22)13-26-19(23)16-9-7-10-17(12-16)27(24,25)21-11-6-5-8-15(21)3/h7,9-10,12,14-15H,4-6,8,11,13H2,1-3H3,(H,20,22)/t14-,15+/m1/s1
InChIKeyMOCLOFZDYFTIIH-CABCVRRESA-N
MW396.51 g/mol
LogP2.32
Rot. Bonds7

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 11917267) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID11917267
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1
InChIInChI=1S/C19H28N2O5S/c1-4-14(2)20-18(22)13-26-19(23)16-9-7-10-17(12-16)27(24,25)21-11-6-5-8-15(21)3/h7,9-10,12,14-15H,4-6,8,11,13H2,1-3H3,(H,20,22)/t14-,15+/m1/s1
InChIKeyMOCLOFZDYFTIIH-CABCVRRESA-N
XLogP2.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829690
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829699
[2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829681
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829718
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881646
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829746
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829713
[(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829715
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960640
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 11932722
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829674

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 11917267) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is CC[C@@H](C)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is MOCLOFZDYFTIIH-CABCVRRESA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-4-14(2)20-18(22)13-26-19(23)16-9-7-10-17(12-16)27(24,25)21-11-6-5-8-15(21)3/h7,9-10,12,14-15H,4-6,8,11,13H2,1-3H3,(H,20,22)/t14-,15+/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 396.51 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 11917267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).