[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C17H25N3O6S — CID 9455488

IUPAC[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C17H25N3O6S/c1-11(2)18-17(23)12(3)26-16(22)10-20(5)27(24,25)15-8-6-14(7-9-15)19-13(4)21/h6-9,11-12H,10H2,1-5H3,(H,18,23)(H,19,21)/t12-/m1/s1
InChIKeyJYXCAXRQDMGNJA-GFCCVEGCSA-N
MW399.47 g/mol
LogP0.72
Rot. Bonds8

About [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 9455488) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID9455488
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C17H25N3O6S/c1-11(2)18-17(23)12(3)26-16(22)10-20(5)27(24,25)15-8-6-14(7-9-15)19-13(4)21/h6-9,11-12H,10H2,1-5H3,(H,18,23)(H,19,21)/t12-/m1/s1
InChIKeyJYXCAXRQDMGNJA-GFCCVEGCSA-N
XLogP0.72
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 8949896
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 42903630
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 26873311
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8671590
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 18268897
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 40647565
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(2S)-1-aminopropan-2-yl]acetamide
CID 120505509
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 51438927
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8577775
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55547178
N-[4-[2-aminopropyl(methyl)sulfamoyl]phenyl]acetamide
CID 63766968
(2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 25163420

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 9455488) is [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is JYXCAXRQDMGNJA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-11(2)18-17(23)12(3)26-16(22)10-20(5)27(24,25)15-8-6-14(7-9-15)19-13(4)21/h6-9,11-12H,10H2,1-5H3,(H,18,23)(H,19,21)/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 399.47 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 9455488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).