2-[carboxymethyl(1-sulfoethyl)amino]acetic acid

C6H11NO7S — CID 19860047

IUPAC2-[carboxymethyl(1-sulfoethyl)amino]acetic acid
SMILESCC(N(CC(=O)O)CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H11NO7S/c1-4(15(12,13)14)7(2-5(8)9)3-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13,14)
InChIKeyYSBYYUAIOYERFF-UHFFFAOYSA-N
MW241.22 g/mol
LogP-1.31
Rot. Bonds6

About 2-[carboxymethyl(1-sulfoethyl)amino]acetic acid

2-[carboxymethyl(1-sulfoethyl)amino]acetic acid (PubChem CID 19860047) has the molecular formula C6H11NO7S and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-[carboxymethyl(1-sulfoethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(1-sulfoethyl)amino]acetic acid
PubChem CID19860047
Molecular FormulaC6H11NO7S
Molecular Weight241.22 g/mol
Exact Mass241.03
IUPAC Name2-[carboxymethyl(1-sulfoethyl)amino]acetic acid
SMILESCC(N(CC(=O)O)CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H11NO7S/c1-4(15(12,13)14)7(2-5(8)9)3-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13,14)
InChIKeyYSBYYUAIOYERFF-UHFFFAOYSA-N
XLogP-1.31
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(1-sulfoethyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(1-sulfoethyl)amino]acetic acid (CID 19860047) is 2-[carboxymethyl(1-sulfoethyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(1-sulfoethyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(1-sulfoethyl)amino]acetic acid is CC(N(CC(=O)O)CC(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-[carboxymethyl(1-sulfoethyl)amino]acetic acid?
The InChIKey is YSBYYUAIOYERFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO7S/c1-4(15(12,13)14)7(2-5(8)9)3-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13,14).
What are the key properties of 2-[carboxymethyl(1-sulfoethyl)amino]acetic acid?
2-[carboxymethyl(1-sulfoethyl)amino]acetic acid has a molecular weight of 241.22 g/mol, XLogP of -1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(1-sulfoethyl)amino]acetic acid is sourced from PubChem (CID 19860047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).