[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C20H25N3O7S — CID 99852184

IUPAC[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCc1cc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)on1
InChIInChI=1S/C20H25N3O7S/c1-12-8-18(30-22-12)21-19(24)15(4)29-20(25)16-6-5-7-17(9-16)31(26,27)23-10-13(2)28-14(3)11-23/h5-9,13-15H,10-11H2,1-4H3,(H,21,24)/t13-,14-,15-/m0/s1
InChIKeyQYXUFYUWHZKCOF-KKUMJFAQSA-N
MW451.50 g/mol
LogP1.96
Rot. Bonds6

About [(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 99852184) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is [(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID99852184
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCc1cc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)on1
InChIInChI=1S/C20H25N3O7S/c1-12-8-18(30-22-12)21-19(24)15(4)29-20(25)16-6-5-7-17(9-16)31(26,27)23-10-13(2)28-14(3)11-23/h5-9,13-15H,10-11H2,1-4H3,(H,21,24)/t13-,14-,15-/m0/s1
InChIKeyQYXUFYUWHZKCOF-KKUMJFAQSA-N
XLogP1.96
TPSA128.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525951
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 41152208
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16560470
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55314455
(4-methylphenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764714
[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 51695432
[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25398309
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42901011
(2-methylphenyl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16578208
(2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661132
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525930

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of [(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 99852184) is [(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for [(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for [(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is Cc1cc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)on1.
What is the InChIKey of [(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is QYXUFYUWHZKCOF-KKUMJFAQSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-12-8-18(30-22-12)21-19(24)15(4)29-20(25)16-6-5-7-17(9-16)31(26,27)23-10-13(2)28-14(3)11-23/h5-9,13-15H,10-11H2,1-4H3,(H,21,24)/t13-,14-,15-/m0/s1.
What are the key properties of [(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 451.50 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 99852184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).