3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid

C7H13NO6S — CID 58835758

IUPAC3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C7H13NO6S/c1-15(13,14)8(4-2-6(9)10)5-3-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyRNVKTINKUSKJRU-UHFFFAOYSA-N
MW239.25 g/mol
LogP-0.80
Rot. Bonds7

About 3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid

3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid (PubChem CID 58835758) has the molecular formula C7H13NO6S and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid
PubChem CID58835758
Molecular FormulaC7H13NO6S
Molecular Weight239.25 g/mol
Exact Mass239.05
IUPAC Name3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C7H13NO6S/c1-15(13,14)8(4-2-6(9)10)5-3-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyRNVKTINKUSKJRU-UHFFFAOYSA-N
XLogP-0.80
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid (CID 58835758) is 3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid is CS(=O)(=O)N(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid?
The InChIKey is RNVKTINKUSKJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO6S/c1-15(13,14)8(4-2-6(9)10)5-3-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid?
3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid has a molecular weight of 239.25 g/mol, XLogP of -0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(methylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 58835758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).