[(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate

C14H17N3O5S — CID 8842046

IUPAC[(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C#N)cc1
InChIInChI=1S/C14H17N3O5S/c1-9(8-15)22-14(19)10(2)17-23(20,21)13-6-4-12(5-7-13)16-11(3)18/h4-7,9-10,17H,1-3H3,(H,16,18)/t9-,10+/m1/s1
InChIKeyLVJWAICMJBUNJE-ZJUUUORDSA-N
MW339.37 g/mol
LogP0.77
Rot. Bonds6

About [(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate

[(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 8842046) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID8842046
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name[(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C#N)cc1
InChIInChI=1S/C14H17N3O5S/c1-9(8-15)22-14(19)10(2)17-23(20,21)13-6-4-12(5-7-13)16-11(3)18/h4-7,9-10,17H,1-3H3,(H,16,18)/t9-,10+/m1/s1
InChIKeyLVJWAICMJBUNJE-ZJUUUORDSA-N
XLogP0.77
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 8939367
[(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609271
methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate
CID 17441403
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
N-(4-acetamidophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 5125131
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 8939352
(2S)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 2100165
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
N-(4-acetamidophenyl)-2-(benzenesulfonamido)propanamide
CID 4240198
2-[2-[(4-acetamidophenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119224998
N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide
CID 3113473
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900322

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 8842046) is [(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for [(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C#N)cc1.
What is the InChIKey of [(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is LVJWAICMJBUNJE-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-9(8-15)22-14(19)10(2)17-23(20,21)13-6-4-12(5-7-13)16-11(3)18/h4-7,9-10,17H,1-3H3,(H,16,18)/t9-,10+/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
[(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 339.37 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8842046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).