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

C18H25N3O6S — CID 7829712

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1
InChIInChI=1S/C18H25N3O6S/c1-12-7-4-5-10-21(12)28(25,26)15-9-6-8-14(11-15)17(23)27-13(2)16(22)20-18(24)19-3/h6,8-9,11-13H,4-5,7,10H2,1-3H3,(H2,19,20,22,24)/t12-,13-/m0/s1
InChIKeyICQKRTMZCIDZLJ-STQMWFEESA-N
MW411.48 g/mol
LogP1.25
Rot. Bonds5

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

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7829712) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7829712
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1
InChIInChI=1S/C18H25N3O6S/c1-12-7-4-5-10-21(12)28(25,26)15-9-6-8-14(11-15)17(23)27-13(2)16(22)20-18(24)19-3/h6,8-9,11-13H,4-5,7,10H2,1-3H3,(H2,19,20,22,24)/t12-,13-/m0/s1
InChIKeyICQKRTMZCIDZLJ-STQMWFEESA-N
XLogP1.25
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624528
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51707780
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11917267
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 98652937
[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
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-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 7829712) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is ICQKRTMZCIDZLJ-STQMWFEESA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-12-7-4-5-10-21(12)28(25,26)15-9-6-8-14(11-15)17(23)27-13(2)16(22)20-18(24)19-3/h6,8-9,11-13H,4-5,7,10H2,1-3H3,(H2,19,20,22,24)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 411.48 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7829712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).