[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate

C20H23NO6S — CID 8657333

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C20H23NO6S/c1-13-5-6-14(2)18(11-13)28(24,25)21-12-19(22)27-15(3)20(23)16-7-9-17(26-4)10-8-16/h5-11,15,21H,12H2,1-4H3/t15-/m0/s1
InChIKeyGARJJUBYGQWKQS-HNNXBMFYSA-N
MW405.47 g/mol
LogP2.40
Rot. Bonds8

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate (PubChem CID 8657333) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
PubChem CID8657333
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C20H23NO6S/c1-13-5-6-14(2)18(11-13)28(24,25)21-12-19(22)27-15(3)20(23)16-7-9-17(26-4)10-8-16/h5-11,15,21H,12H2,1-4H3/t15-/m0/s1
InChIKeyGARJJUBYGQWKQS-HNNXBMFYSA-N
XLogP2.40
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168409
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate
CID 7956730
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8890164
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234424
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate
CID 7981526
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925423
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657514
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653682
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 35509180
2-(2,5-dimethylphenoxy)-1-(4-methoxyphenyl)propan-1-one
CID 43412278
5-methoxy-N-[2-[(5-methoxy-2-methylphenyl)sulfonylamino]ethyl]-2-methylbenzenesulfonamide
CID 58807083

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate (CID 8657333) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate is COc1ccc(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is GARJJUBYGQWKQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-13-5-6-14(2)18(11-13)28(24,25)21-12-19(22)27-15(3)20(23)16-7-9-17(26-4)10-8-16/h5-11,15,21H,12H2,1-4H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 405.47 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 8657333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).