2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid

C14H13NO11S2 — CID 23422692

IUPAC2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C14H13NO11S2/c16-10-4-7(27(21,22)23)3-8-11(28(24,25)26)2-1-9(14(8)10)15(5-12(17)18)6-13(19)20/h1-4,16H,5-6H2,(H,17,18)(H,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyQITRTAXHZHQJSI-UHFFFAOYSA-N
MW435.39 g/mol
LogP0.01
Rot. Bonds7

About 2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid

2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid (PubChem CID 23422692) has the molecular formula C14H13NO11S2 and a molecular weight of 435.39 g/mol. Its IUPAC name is 2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid
PubChem CID23422692
Molecular FormulaC14H13NO11S2
Molecular Weight435.39 g/mol
Exact Mass434.99
IUPAC Name2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C14H13NO11S2/c16-10-4-7(27(21,22)23)3-8-11(28(24,25)26)2-1-9(14(8)10)15(5-12(17)18)6-13(19)20/h1-4,16H,5-6H2,(H,17,18)(H,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyQITRTAXHZHQJSI-UHFFFAOYSA-N
XLogP0.01
TPSA206.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid (CID 23422692) is 2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid is O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.
What is the InChIKey of 2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid?
The InChIKey is QITRTAXHZHQJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO11S2/c16-10-4-7(27(21,22)23)3-8-11(28(24,25)26)2-1-9(14(8)10)15(5-12(17)18)6-13(19)20/h1-4,16H,5-6H2,(H,17,18)(H,19,20)(H,21,22,23)(H,24,25,26).
What are the key properties of 2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid?
2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid has a molecular weight of 435.39 g/mol, XLogP of 0.01, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid is sourced from PubChem (CID 23422692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).