2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid

C10H11NO7S — CID 174349470

IUPAC2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid
SMILESO=C(O)CNC(C(=O)O)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C10H11NO7S/c12-8(13)6-11-10(9(14)15,19(16,17)18)7-4-2-1-3-5-7/h1-5,11H,6H2,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyCNBVDNDFUJPNNT-UHFFFAOYSA-N
MW289.27 g/mol
LogP-0.51
Rot. Bonds6

About 2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid

2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid (PubChem CID 174349470) has the molecular formula C10H11NO7S and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid.

Molecular Properties

Compound Name2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid
PubChem CID174349470
Molecular FormulaC10H11NO7S
Molecular Weight289.27 g/mol
Exact Mass289.03
IUPAC Name2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid
SMILESO=C(O)CNC(C(=O)O)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C10H11NO7S/c12-8(13)6-11-10(9(14)15,19(16,17)18)7-4-2-1-3-5-7/h1-5,11H,6H2,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyCNBVDNDFUJPNNT-UHFFFAOYSA-N
XLogP-0.51
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 5-0.51
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)-2-phenyl-2-sulfoacetic acid?
The IUPAC name of 2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid (CID 174349470) is 2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid.
What is the SMILES notation for 2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid?
The canonical SMILES for 2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid is O=C(O)CNC(C(=O)O)(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid?
The InChIKey is CNBVDNDFUJPNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO7S/c12-8(13)6-11-10(9(14)15,19(16,17)18)7-4-2-1-3-5-7/h1-5,11H,6H2,(H,12,13)(H,14,15)(H,16,17,18).
What are the key properties of 2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid?
2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid has a molecular weight of 289.27 g/mol, XLogP of -0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid is sourced from PubChem (CID 174349470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).