2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid

C8H13NO7S — CID 55245935

IUPAC2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid
SMILESCS(=O)(=O)CCC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H13NO7S/c1-17(15,16)3-2-6(10)9(4-7(11)12)5-8(13)14/h2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyBSIJOEHVMAWATM-UHFFFAOYSA-N
MW267.26 g/mol
LogP-1.58
Rot. Bonds7

About 2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid

2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid (PubChem CID 55245935) has the molecular formula C8H13NO7S and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid
PubChem CID55245935
Molecular FormulaC8H13NO7S
Molecular Weight267.26 g/mol
Exact Mass267.04
IUPAC Name2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid
SMILESCS(=O)(=O)CCC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H13NO7S/c1-17(15,16)3-2-6(10)9(4-7(11)12)5-8(13)14/h2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyBSIJOEHVMAWATM-UHFFFAOYSA-N
XLogP-1.58
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid (CID 55245935) is 2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid is CS(=O)(=O)CCC(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid?
The InChIKey is BSIJOEHVMAWATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO7S/c1-17(15,16)3-2-6(10)9(4-7(11)12)5-8(13)14/h2-5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid?
2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid has a molecular weight of 267.26 g/mol, XLogP of -1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid is sourced from PubChem (CID 55245935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).