3-[bis(methylsulfonyl)amino]propanoic acid

C5H11NO6S2 — CID 87416675

IUPAC3-[bis(methylsulfonyl)amino]propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H11NO6S2/c1-13(9,10)6(14(2,11)12)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyKDWWQDKLUZHQDC-UHFFFAOYSA-N
MW245.28 g/mol
LogP-1.32
Rot. Bonds5

About 3-[bis(methylsulfonyl)amino]propanoic acid

3-[bis(methylsulfonyl)amino]propanoic acid (PubChem CID 87416675) has the molecular formula C5H11NO6S2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[bis(methylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[bis(methylsulfonyl)amino]propanoic acid
PubChem CID87416675
Molecular FormulaC5H11NO6S2
Molecular Weight245.28 g/mol
Exact Mass245.00
IUPAC Name3-[bis(methylsulfonyl)amino]propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H11NO6S2/c1-13(9,10)6(14(2,11)12)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyKDWWQDKLUZHQDC-UHFFFAOYSA-N
XLogP-1.32
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[ethyl(methylsulfonyl)amino]propanoic acid
CID 39239435
3-[3-(diethylamino)propyl-methylsulfonylamino]propanoic acid
CID 82326345
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
CID 90204033
3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid
CID 82326353
3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid
CID 82960749
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252
N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide
CID 87416448
3-[tert-butyl(2-methylsulfonylethyl)amino]propanoic acid
CID 60915688
3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid
CID 50892451
3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid
CID 82326336
3-[2-carboxyethyl(dimethylamino)amino]propanoic acid
CID 4178172

Frequently Asked Questions

What is the IUPAC name of 3-[bis(methylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[bis(methylsulfonyl)amino]propanoic acid (CID 87416675) is 3-[bis(methylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[bis(methylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[bis(methylsulfonyl)amino]propanoic acid is CS(=O)(=O)N(CCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-[bis(methylsulfonyl)amino]propanoic acid?
The InChIKey is KDWWQDKLUZHQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO6S2/c1-13(9,10)6(14(2,11)12)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8).
What are the key properties of 3-[bis(methylsulfonyl)amino]propanoic acid?
3-[bis(methylsulfonyl)amino]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of -1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(methylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 87416675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).