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

C16H22N2O5S — CID 7829713

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC[C@H]2C)c1)C(N)=O
InChIInChI=1S/C16H22N2O5S/c1-11-6-3-4-9-18(11)24(21,22)14-8-5-7-13(10-14)16(20)23-12(2)15(17)19/h5,7-8,10-12H,3-4,6,9H2,1-2H3,(H2,17,19)/t11-,12+/m1/s1
InChIKeyGSBIBKMEBNFHPD-NEPJUHHUSA-N
MW354.43 g/mol
LogP1.28
Rot. Bonds5

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

[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7829713) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7829713
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC[C@H]2C)c1)C(N)=O
InChIInChI=1S/C16H22N2O5S/c1-11-6-3-4-9-18(11)24(21,22)14-8-5-7-13(10-14)16(20)23-12(2)15(17)19/h5,7-8,10-12H,3-4,6,9H2,1-2H3,(H2,17,19)/t11-,12+/m1/s1
InChIKeyGSBIBKMEBNFHPD-NEPJUHHUSA-N
XLogP1.28
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829715
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829712
(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320484
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11917267
[2-oxo-2-(propylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829690
[2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829681
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829746
(2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid
CID 40809123
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829699
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829718

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 7829713) is [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC[C@H]2C)c1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is GSBIBKMEBNFHPD-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-11-6-3-4-9-18(11)24(21,22)14-8-5-7-13(10-14)16(20)23-12(2)15(17)19/h5,7-8,10-12H,3-4,6,9H2,1-2H3,(H2,17,19)/t11-,12+/m1/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 354.43 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7829713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).