[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C23H27N3O6S — CID 45354540

IUPAC[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OC(C)C(=O)N2CC(=O)Nc3ccccc32)C(C)C)cc1
InChIInChI=1S/C23H27N3O6S/c1-14(2)21(25-33(30,31)17-11-9-15(3)10-12-17)23(29)32-16(4)22(28)26-13-20(27)24-18-7-5-6-8-19(18)26/h5-12,14,16,21,25H,13H2,1-4H3,(H,24,27)
InChIKeyCAZVDJYWYZBGDT-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.21
Rot. Bonds7

About [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 45354540) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID45354540
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OC(C)C(=O)N2CC(=O)Nc3ccccc32)C(C)C)cc1
InChIInChI=1S/C23H27N3O6S/c1-14(2)21(25-33(30,31)17-11-9-15(3)10-12-17)23(29)32-16(4)22(28)26-13-20(27)24-18-7-5-6-8-19(18)26/h5-12,14,16,21,25H,13H2,1-4H3,(H,24,27)
InChIKeyCAZVDJYWYZBGDT-UHFFFAOYSA-N
XLogP2.21
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 45353885
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958658
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4785369
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 7873552
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 61148811
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606236
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958193
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958195
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-phenylsulfanylacetate
CID 8947617
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1H-indole-3-carboxylate
CID 9382321
4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 94434788
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8736189

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 45354540) is [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)NC(C(=O)OC(C)C(=O)N2CC(=O)Nc3ccccc32)C(C)C)cc1.
What is the InChIKey of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is CAZVDJYWYZBGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-14(2)21(25-33(30,31)17-11-9-15(3)10-12-17)23(29)32-16(4)22(28)26-13-20(27)24-18-7-5-6-8-19(18)26/h5-12,14,16,21,25H,13H2,1-4H3,(H,24,27).
What are the key properties of [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 473.55 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 45354540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).