2-(carboxymethylamino)-3-sulfopropanoic acid

C5H9NO7S — CID 18956792

IUPAC2-(carboxymethylamino)-3-sulfopropanoic acid
SMILESO=C(O)CNC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H9NO7S/c7-4(8)1-6-3(5(9)10)2-14(11,12)13/h3,6H,1-2H2,(H,7,8)(H,9,10)(H,11,12,13)
InChIKeyWZOYVMJMNDAWFU-UHFFFAOYSA-N
MW227.19 g/mol
LogP-2.00
Rot. Bonds6

About 2-(carboxymethylamino)-3-sulfopropanoic acid

2-(carboxymethylamino)-3-sulfopropanoic acid (PubChem CID 18956792) has the molecular formula C5H9NO7S and a molecular weight of 227.19 g/mol. Its IUPAC name is 2-(carboxymethylamino)-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-(carboxymethylamino)-3-sulfopropanoic acid
PubChem CID18956792
Molecular FormulaC5H9NO7S
Molecular Weight227.19 g/mol
Exact Mass227.01
IUPAC Name2-(carboxymethylamino)-3-sulfopropanoic acid
SMILESO=C(O)CNC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H9NO7S/c7-4(8)1-6-3(5(9)10)2-14(11,12)13/h3,6H,1-2H2,(H,7,8)(H,9,10)(H,11,12,13)
InChIKeyWZOYVMJMNDAWFU-UHFFFAOYSA-N
XLogP-2.00
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 5-2.00
H-Bond Donors ≤ 54
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-(carboxymethylamino)-3-sulfopropanoic acid?
The IUPAC name of 2-(carboxymethylamino)-3-sulfopropanoic acid (CID 18956792) is 2-(carboxymethylamino)-3-sulfopropanoic acid.
What is the SMILES notation for 2-(carboxymethylamino)-3-sulfopropanoic acid?
The canonical SMILES for 2-(carboxymethylamino)-3-sulfopropanoic acid is O=C(O)CNC(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-(carboxymethylamino)-3-sulfopropanoic acid?
The InChIKey is WZOYVMJMNDAWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO7S/c7-4(8)1-6-3(5(9)10)2-14(11,12)13/h3,6H,1-2H2,(H,7,8)(H,9,10)(H,11,12,13).
What are the key properties of 2-(carboxymethylamino)-3-sulfopropanoic acid?
2-(carboxymethylamino)-3-sulfopropanoic acid has a molecular weight of 227.19 g/mol, XLogP of -2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylamino)-3-sulfopropanoic acid is sourced from PubChem (CID 18956792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).