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

C18H23N3O6S — CID 8629301

IUPAC[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCCc1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H23N3O6S/c1-5-14-6-8-15(9-7-14)19-16(22)10-26-18(23)12(3)21-28(24,25)17-11(2)20-27-13(17)4/h6-9,12,21H,5,10H2,1-4H3,(H,19,22)/t12-/m0/s1
InChIKeyCXXIRVBFQGEOOB-LBPRGKRZSA-N
MW409.46 g/mol
LogP1.70
Rot. Bonds8

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

[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (PubChem CID 8629301) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
PubChem CID8629301
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCCc1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H23N3O6S/c1-5-14-6-8-15(9-7-14)19-16(22)10-26-18(23)12(3)21-28(24,25)17-11(2)20-27-13(17)4/h6-9,12,21H,5,10H2,1-4H3,(H,19,22)/t12-/m0/s1
InChIKeyCXXIRVBFQGEOOB-LBPRGKRZSA-N
XLogP1.70
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

[(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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629309
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629362
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614434
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetate
CID 8737234
(2S)-N-[4-(cyclopropylcarbamoylamino)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 37293945
methyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetyl]amino]benzoate
CID 110295798
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629411
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(4-ethoxy-3-methoxyphenyl)propanamide
CID 8531006
[2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682209
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
CID 7400931

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (CID 8629301) is [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is CCc1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The InChIKey is CXXIRVBFQGEOOB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-5-14-6-8-15(9-7-14)19-16(22)10-26-18(23)12(3)21-28(24,25)17-11(2)20-27-13(17)4/h6-9,12,21H,5,10H2,1-4H3,(H,19,22)/t12-/m0/s1.
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
[2-(4-ethylanilino)-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 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 8629301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).