3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid

C10H17NO7S — CID 20769676

IUPAC3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid
SMILESCS(=O)(=O)CCCC(=O)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C10H17NO7S/c1-19(17,18)6-2-3-8(12)11(7-10(15)16)5-4-9(13)14/h2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyYJEPTCLJGACXPS-UHFFFAOYSA-N
MW295.31 g/mol
LogP-0.80
Rot. Bonds9

About 3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid

3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid (PubChem CID 20769676) has the molecular formula C10H17NO7S and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid
PubChem CID20769676
Molecular FormulaC10H17NO7S
Molecular Weight295.31 g/mol
Exact Mass295.07
IUPAC Name3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid
SMILESCS(=O)(=O)CCCC(=O)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C10H17NO7S/c1-19(17,18)6-2-3-8(12)11(7-10(15)16)5-4-9(13)14/h2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyYJEPTCLJGACXPS-UHFFFAOYSA-N
XLogP-0.80
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid?
The IUPAC name of 3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid (CID 20769676) is 3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid is CS(=O)(=O)CCCC(=O)N(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid?
The InChIKey is YJEPTCLJGACXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO7S/c1-19(17,18)6-2-3-8(12)11(7-10(15)16)5-4-9(13)14/h2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid?
3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid has a molecular weight of 295.31 g/mol, XLogP of -0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid is sourced from PubChem (CID 20769676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).