3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid

C17H17NO9S — CID 171527942

IUPAC3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid
SMILESO=C(O)CN(Cc1cc(C(=O)O)ccc1O)Cc1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C17H17NO9S/c19-14-3-1-10(17(23)24)5-11(14)7-18(9-16(21)22)8-12-6-13(28(25,26)27)2-4-15(12)20/h1-6,19-20H,7-9H2,(H,21,22)(H,23,24)(H,25,26,27)
InChIKeyXXZVOAFZQHYBNR-UHFFFAOYSA-N
MW411.39 g/mol
LogP1.13
Rot. Bonds8

About 3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid

3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid (PubChem CID 171527942) has the molecular formula C17H17NO9S and a molecular weight of 411.39 g/mol. Its IUPAC name is 3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid
PubChem CID171527942
Molecular FormulaC17H17NO9S
Molecular Weight411.39 g/mol
Exact Mass411.06
IUPAC Name3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid
SMILESO=C(O)CN(Cc1cc(C(=O)O)ccc1O)Cc1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C17H17NO9S/c19-14-3-1-10(17(23)24)5-11(14)7-18(9-16(21)22)8-12-6-13(28(25,26)27)2-4-15(12)20/h1-6,19-20H,7-9H2,(H,21,22)(H,23,24)(H,25,26,27)
InChIKeyXXZVOAFZQHYBNR-UHFFFAOYSA-N
XLogP1.13
TPSA172.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid (CID 171527942) is 3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid is O=C(O)CN(Cc1cc(C(=O)O)ccc1O)Cc1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid?
The InChIKey is XXZVOAFZQHYBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO9S/c19-14-3-1-10(17(23)24)5-11(14)7-18(9-16(21)22)8-12-6-13(28(25,26)27)2-4-15(12)20/h1-6,19-20H,7-9H2,(H,21,22)(H,23,24)(H,25,26,27).
What are the key properties of 3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid?
3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid has a molecular weight of 411.39 g/mol, XLogP of 1.13, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 171527942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).