2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid

C13H17NO6S — CID 3101222

IUPAC2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)CC(=O)O)c(C)c1
InChIInChI=1S/C13H17NO6S/c1-8-4-9(2)13(10(3)5-8)21(19,20)14(6-11(15)16)7-12(17)18/h4-5H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyLTGITWWAMKOXLG-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.77
Rot. Bonds6

About 2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid

2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (PubChem CID 3101222) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
PubChem CID3101222
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)CC(=O)O)c(C)c1
InChIInChI=1S/C13H17NO6S/c1-8-4-9(2)13(10(3)5-8)21(19,20)14(6-11(15)16)7-12(17)18/h4-5H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyLTGITWWAMKOXLG-UHFFFAOYSA-N
XLogP0.77
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (CID 3101222) is 2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)CC(=O)O)c(C)c1.
What is the InChIKey of 2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The InChIKey is LTGITWWAMKOXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-8-4-9(2)13(10(3)5-8)21(19,20)14(6-11(15)16)7-12(17)18/h4-5H,6-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid has a molecular weight of 315.35 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 3101222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).