3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid

C13H17ClN2O5S — CID 119237146

IUPAC3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C(C)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H17ClN2O5S/c1-8(13(18)19)7-15-12(17)9(2)16-22(20,21)11-5-3-10(14)4-6-11/h3-6,8-9,16H,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyTWGPJJQZKNMTDX-UHFFFAOYSA-N
MW348.81 g/mol
LogP0.84
Rot. Bonds7

About 3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid

3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid (PubChem CID 119237146) has the molecular formula C13H17ClN2O5S and a molecular weight of 348.81 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid
PubChem CID119237146
Molecular FormulaC13H17ClN2O5S
Molecular Weight348.81 g/mol
Exact Mass348.05
IUPAC Name3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C(C)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H17ClN2O5S/c1-8(13(18)19)7-15-12(17)9(2)16-22(20,21)11-5-3-10(14)4-6-11/h3-6,8-9,16H,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyTWGPJJQZKNMTDX-UHFFFAOYSA-N
XLogP0.84
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 119383880
2-[(4-chlorophenyl)sulfonylamino]-N-[2-(ethylamino)ethyl]propanamide
CID 119507175
(2S)-N-(2-bromoprop-2-enyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 47439175
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390
N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2947130
2-[(4-chlorophenyl)sulfonylamino]-N-phenylpropanamide
CID 50740302
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 3994624
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 27256778
3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 21236350
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]propanamide
CID 32996069
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)propanamide
CID 27539669

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid (CID 119237146) is 3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid is CC(CNC(=O)C(C)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid?
The InChIKey is TWGPJJQZKNMTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5S/c1-8(13(18)19)7-15-12(17)9(2)16-22(20,21)11-5-3-10(14)4-6-11/h3-6,8-9,16H,7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid?
3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid has a molecular weight of 348.81 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119237146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).