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

C8H13NO7S — CID 104517609

IUPAC2-[carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H13NO7S/c1-5(17(2,15)16)8(14)9(3-6(10)11)4-7(12)13/h5H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyXTLLJGMQFKENCG-UHFFFAOYSA-N
MW267.26 g/mol
LogP-1.58
Rot. Bonds6

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

2-[carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid (PubChem CID 104517609) has the molecular formula C8H13NO7S and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-[carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid
PubChem CID104517609
Molecular FormulaC8H13NO7S
Molecular Weight267.26 g/mol
Exact Mass267.04
IUPAC Name2-[carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H13NO7S/c1-5(17(2,15)16)8(14)9(3-6(10)11)4-7(12)13/h5H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyXTLLJGMQFKENCG-UHFFFAOYSA-N
XLogP-1.58
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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(2-methylsulfonylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid (CID 104517609) is 2-[carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid is CC(C(=O)N(CC(=O)O)CC(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-[carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid?
The InChIKey is XTLLJGMQFKENCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO7S/c1-5(17(2,15)16)8(14)9(3-6(10)11)4-7(12)13/h5H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-[carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid?
2-[carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid has a molecular weight of 267.26 g/mol, XLogP of -1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid is sourced from PubChem (CID 104517609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).