[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate

C19H25N3O6S — CID 8614434

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCc1noc(C)c1S(=O)(=O)NCCC(=O)OCC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C19H25N3O6S/c1-12(2)15-5-7-16(8-6-15)21-17(23)11-27-18(24)9-10-20-29(25,26)19-13(3)22-28-14(19)4/h5-8,12,20H,9-11H2,1-4H3,(H,21,23)
InChIKeyUVSODBCSYFWXJC-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.27
Rot. Bonds9

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (PubChem CID 8614434) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
PubChem CID8614434
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCc1noc(C)c1S(=O)(=O)NCCC(=O)OCC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C19H25N3O6S/c1-12(2)15-5-7-16(8-6-15)21-17(23)11-27-18(24)9-10-20-29(25,26)19-13(3)22-28-14(19)4/h5-8,12,20H,9-11H2,1-4H3,(H,21,23)
InChIKeyUVSODBCSYFWXJC-UHFFFAOYSA-N
XLogP2.27
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9042128
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614486
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614503
(2,6-dichlorophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614385
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614532
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629301
N-(3-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 9042417
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetate
CID 8737234
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide
CID 9426987
methyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetyl]amino]benzoate
CID 110295798
N-(2,3-dihydro-1H-inden-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 9369647
1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614518

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (CID 8614434) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is Cc1noc(C)c1S(=O)(=O)NCCC(=O)OCC(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The InChIKey is UVSODBCSYFWXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-12(2)15-5-7-16(8-6-15)21-17(23)11-27-18(24)9-10-20-29(25,26)19-13(3)22-28-14(19)4/h5-8,12,20H,9-11H2,1-4H3,(H,21,23).
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate has a molecular weight of 423.49 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 8614434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).