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

C7H13NO8S2 — CID 63645411

IUPAC2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C7H13NO8S2/c1-17(13,14)2-3-18(15,16)8(4-6(9)10)5-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyWFGGOPNRUNJGCR-UHFFFAOYSA-N
MW303.31 g/mol
LogP-2.17
Rot. Bonds8

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

2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid (PubChem CID 63645411) has the molecular formula C7H13NO8S2 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid
PubChem CID63645411
Molecular FormulaC7H13NO8S2
Molecular Weight303.31 g/mol
Exact Mass303.01
IUPAC Name2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C7H13NO8S2/c1-17(13,14)2-3-18(15,16)8(4-6(9)10)5-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyWFGGOPNRUNJGCR-UHFFFAOYSA-N
XLogP-2.17
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-2.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid (CID 63645411) is 2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid is CS(=O)(=O)CCS(=O)(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid?
The InChIKey is WFGGOPNRUNJGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO8S2/c1-17(13,14)2-3-18(15,16)8(4-6(9)10)5-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid?
2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid has a molecular weight of 303.31 g/mol, XLogP of -2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid is sourced from PubChem (CID 63645411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).