[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate

C18H23N3O6S — CID 8629309

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C18H23N3O6S/c1-10-7-6-8-11(2)16(10)19-15(22)9-26-18(23)13(4)21-28(24,25)17-12(3)20-27-14(17)5/h6-8,13,21H,9H2,1-5H3,(H,19,22)/t13-/m0/s1
InChIKeyGSMSWTWAEOGRQX-ZDUSSCGKSA-N
MW409.46 g/mol
LogP1.76
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate

[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (PubChem CID 8629309) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
PubChem CID8629309
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C18H23N3O6S/c1-10-7-6-8-11(2)16(10)19-15(22)9-26-18(23)13(4)21-28(24,25)17-12(3)20-27-14(17)5/h6-8,13,21H,9H2,1-5H3,(H,19,22)/t13-/m0/s1
InChIKeyGSMSWTWAEOGRQX-ZDUSSCGKSA-N
XLogP1.76
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629411
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629301
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609014
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629362
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629345
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606354
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(2-fluorophenyl)propanamide
CID 110408001
(2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid
CID 119372302
(2S,3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-methylpentanamide
CID 97311830
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614434
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(methylamino)ethyl]propanamide
CID 119501278
[2-(2,6-dimethylanilino)-2-oxoethyl] acetate
CID 716418

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (CID 8629309) is [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is Cc1cccc(C)c1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1c(C)noc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The InChIKey is GSMSWTWAEOGRQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-10-7-6-8-11(2)16(10)19-15(22)9-26-18(23)13(4)21-28(24,25)17-12(3)20-27-14(17)5/h6-8,13,21H,9H2,1-5H3,(H,19,22)/t13-/m0/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate has a molecular weight of 409.46 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 8629309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).