[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

C20H23NO6S — CID 8976561

IUPAC[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCOc1ccc(CCNC(=O)[C@H](C)OC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C20H23NO6S/c1-14(19(22)21-13-12-15-8-10-16(26-2)11-9-15)27-20(23)17-6-4-5-7-18(17)28(3,24)25/h4-11,14H,12-13H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyWLSKWFFOJXBXML-AWEZNQCLSA-N
MW405.47 g/mol
LogP2.00
Rot. Bonds8

About [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (PubChem CID 8976561) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
PubChem CID8976561
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCOc1ccc(CCNC(=O)[C@H](C)OC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C20H23NO6S/c1-14(19(22)21-13-12-15-8-10-16(26-2)11-9-15)27-20(23)17-6-4-5-7-18(17)28(3,24)25/h4-11,14H,12-13H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyWLSKWFFOJXBXML-AWEZNQCLSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730993
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 46619885
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55422617
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735988
N-[(4-methoxyphenyl)methyl]-2-methylsulfonylbenzamide
CID 7959595
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 8577872
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 18091987
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881887
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55420111
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55423672
[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate
CID 18080788

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The IUPAC name of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (CID 8976561) is [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is COc1ccc(CCNC(=O)[C@H](C)OC(=O)c2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The InChIKey is WLSKWFFOJXBXML-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-14(19(22)21-13-12-15-8-10-16(26-2)11-9-15)27-20(23)17-6-4-5-7-18(17)28(3,24)25/h4-11,14H,12-13H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate has a molecular weight of 405.47 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 8976561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).