2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid

C14H19NO5S — CID 119196802

IUPAC2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid
SMILESCCCS(=O)(=O)CC(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C14H19NO5S/c1-2-8-21(19,20)11-13(16)15(10-14(17)18)9-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,18)
InChIKeyNYBSNMSUPAFGRI-UHFFFAOYSA-N
MW313.37 g/mol
LogP0.92
Rot. Bonds8

About 2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid

2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid (PubChem CID 119196802) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid
PubChem CID119196802
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid
SMILESCCCS(=O)(=O)CC(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C14H19NO5S/c1-2-8-21(19,20)11-13(16)15(10-14(17)18)9-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,18)
InChIKeyNYBSNMSUPAFGRI-UHFFFAOYSA-N
XLogP0.92
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-methylpropyl-(2-propylsulfonylacetyl)amino]acetic acid
CID 119192819
N-benzyl-N-butylpropanamide
CID 12502571
2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
CID 119196880
2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
CID 119196973
2-[benzyl-[2-[4-(ethylsulfamoyl)phenyl]acetyl]amino]acetic acid
CID 120517921
2-[benzoyl(propyl)amino]acetic acid
CID 61011930
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid
CID 82180460
N-benzyl-2-(dipropylamino)-N-ethylacetamide
CID 108998990
2-[[2-[benzyl(ethyl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60839143
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
2-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl-propylamino]acetic acid
CID 119205547
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid?
The IUPAC name of 2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid (CID 119196802) is 2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid.
What is the SMILES notation for 2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid?
The canonical SMILES for 2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid is CCCS(=O)(=O)CC(=O)N(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid?
The InChIKey is NYBSNMSUPAFGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-2-8-21(19,20)11-13(16)15(10-14(17)18)9-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,18).
What are the key properties of 2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid?
2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid has a molecular weight of 313.37 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid is sourced from PubChem (CID 119196802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).