[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

C21H31N3O7S — CID 51707780

IUPAC[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)cc1S(=O)(=O)N1CCCC[C@H]1C
InChIInChI=1S/C21H31N3O7S/c1-13(2)22-21(27)23-19(25)15(4)31-20(26)16-9-10-17(30-5)18(12-16)32(28,29)24-11-7-6-8-14(24)3/h9-10,12-15H,6-8,11H2,1-5H3,(H2,22,23,25,27)/t14-,15+/m1/s1
InChIKeyPTXDBMUICABFEO-CABCVRRESA-N
MW469.56 g/mol
LogP2.04
Rot. Bonds7

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 51707780) has the molecular formula C21H31N3O7S and a molecular weight of 469.56 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID51707780
Molecular FormulaC21H31N3O7S
Molecular Weight469.56 g/mol
Exact Mass469.19
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)cc1S(=O)(=O)N1CCCC[C@H]1C
InChIInChI=1S/C21H31N3O7S/c1-13(2)22-21(27)23-19(25)15(4)31-20(26)16-9-10-17(30-5)18(12-16)32(28,29)24-11-7-6-8-14(24)3/h9-10,12-15H,6-8,11H2,1-5H3,(H2,22,23,25,27)/t14-,15+/m1/s1
InChIKeyPTXDBMUICABFEO-CABCVRRESA-N
XLogP2.04
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51480092
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3959551
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624528
(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 8778455
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42899177
phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7984818
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829712
4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 11932592
N-(4-acetamidophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41101385
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46791055
N-(cyclopropylmethyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43050283
[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7869574

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 51707780) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)cc1S(=O)(=O)N1CCCC[C@H]1C.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is PTXDBMUICABFEO-CABCVRRESA-N. The full InChI is InChI=1S/C21H31N3O7S/c1-13(2)22-21(27)23-19(25)15(4)31-20(26)16-9-10-17(30-5)18(12-16)32(28,29)24-11-7-6-8-14(24)3/h9-10,12-15H,6-8,11H2,1-5H3,(H2,22,23,25,27)/t14-,15+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 469.56 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 51707780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).