3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid

C16H24N2O5S — CID 119190065

IUPAC3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24N2O5S/c1-13(2)11-18(10-9-16(20)21)15(19)12-17(3)24(22,23)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,20,21)
InChIKeyZUPKQJLVELNOOY-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.27
Rot. Bonds9

About 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid

3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190065) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid
PubChem CID119190065
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24N2O5S/c1-13(2)11-18(10-9-16(20)21)15(19)12-17(3)24(22,23)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,20,21)
InChIKeyZUPKQJLVELNOOY-UHFFFAOYSA-N
XLogP1.27
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]acetic acid
CID 119192737
methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate
CID 55819970
4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid
CID 119136438
2-[benzenesulfonyl(methyl)amino]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78767125
3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid
CID 119232770
3-[2-hydroxypropyl-(2-phenylacetyl)amino]propanoic acid
CID 82325107
3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911794
3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid
CID 120516356
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190371
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid
CID 142959686
methyl 3-[3,3-diphenylpropanoyl(2-methylpropyl)amino]propanoate
CID 52663836

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid (CID 119190065) is 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)CN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid?
The InChIKey is ZUPKQJLVELNOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-13(2)11-18(10-9-16(20)21)15(19)12-17(3)24(22,23)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid?
3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 356.44 g/mol, XLogP of 1.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).