2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid

C6H12N2O6S — CID 175443682

IUPAC2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid
SMILESNC(=O)CN(CCS(=O)(=O)O)CC(=O)O
InChIInChI=1S/C6H12N2O6S/c7-5(9)3-8(4-6(10)11)1-2-15(12,13)14/h1-4H2,(H2,7,9)(H,10,11)(H,12,13,14)
InChIKeyXKLGDURAQAUFEC-UHFFFAOYSA-N
MW240.24 g/mol
LogP-2.25
Rot. Bonds7

About 2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid

2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid (PubChem CID 175443682) has the molecular formula C6H12N2O6S and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid
PubChem CID175443682
Molecular FormulaC6H12N2O6S
Molecular Weight240.24 g/mol
Exact Mass240.04
IUPAC Name2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid
SMILESNC(=O)CN(CCS(=O)(=O)O)CC(=O)O
InChIInChI=1S/C6H12N2O6S/c7-5(9)3-8(4-6(10)11)1-2-15(12,13)14/h1-4H2,(H2,7,9)(H,10,11)(H,12,13,14)
InChIKeyXKLGDURAQAUFEC-UHFFFAOYSA-N
XLogP-2.25
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 5-2.25
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-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid (CID 175443682) is 2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid is NC(=O)CN(CCS(=O)(=O)O)CC(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid?
The InChIKey is XKLGDURAQAUFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6S/c7-5(9)3-8(4-6(10)11)1-2-15(12,13)14/h1-4H2,(H2,7,9)(H,10,11)(H,12,13,14).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid?
2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid has a molecular weight of 240.24 g/mol, XLogP of -2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-(2-sulfoethyl)amino]acetic acid is sourced from PubChem (CID 175443682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).