2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid

C7H18N2O6S — CID 175306062

IUPAC2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid
SMILESCN(C)CC(O)CS(=O)(=O)O.NCC(=O)O
InChIInChI=1S/C5H13NO4S.C2H5NO2/c1-6(2)3-5(7)4-11(8,9)10;3-1-2(4)5/h5,7H,3-4H2,1-2H3,(H,8,9,10);1,3H2,(H,4,5)
InChIKeyDMDJAEGTPRKSNP-UHFFFAOYSA-N
MW258.30 g/mol
LogP-2.17
Rot. Bonds5

About 2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid

2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid (PubChem CID 175306062) has the molecular formula C7H18N2O6S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid
PubChem CID175306062
Molecular FormulaC7H18N2O6S
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Name2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid
SMILESCN(C)CC(O)CS(=O)(=O)O.NCC(=O)O
InChIInChI=1S/C5H13NO4S.C2H5NO2/c1-6(2)3-5(7)4-11(8,9)10;3-1-2(4)5/h5,7H,3-4H2,1-2H3,(H,8,9,10);1,3H2,(H,4,5)
InChIKeyDMDJAEGTPRKSNP-UHFFFAOYSA-N
XLogP-2.17
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-2.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid (CID 175306062) is 2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid is CN(C)CC(O)CS(=O)(=O)O.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid?
The InChIKey is DMDJAEGTPRKSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO4S.C2H5NO2/c1-6(2)3-5(7)4-11(8,9)10;3-1-2(4)5/h5,7H,3-4H2,1-2H3,(H,8,9,10);1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid?
2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid has a molecular weight of 258.30 g/mol, XLogP of -2.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 175306062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).