2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid

C19H22N2O9S — CID 59821494

IUPAC2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid
SMILESCc1ccc(O)c(C(NCCNC(C(=O)O)c2cc(S(=O)(=O)O)ccc2O)C(=O)O)c1
InChIInChI=1S/C19H22N2O9S/c1-10-2-4-14(22)12(8-10)16(18(24)25)20-6-7-21-17(19(26)27)13-9-11(31(28,29)30)3-5-15(13)23/h2-5,8-9,16-17,20-23H,6-7H2,1H3,(H,24,25)(H,26,27)(H,28,29,30)
InChIKeyXZTSJHQSVGNRBH-UHFFFAOYSA-N
MW454.46 g/mol
LogP0.78
Rot. Bonds10

About 2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid

2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid (PubChem CID 59821494) has the molecular formula C19H22N2O9S and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid
PubChem CID59821494
Molecular FormulaC19H22N2O9S
Molecular Weight454.46 g/mol
Exact Mass454.10
IUPAC Name2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid
SMILESCc1ccc(O)c(C(NCCNC(C(=O)O)c2cc(S(=O)(=O)O)ccc2O)C(=O)O)c1
InChIInChI=1S/C19H22N2O9S/c1-10-2-4-14(22)12(8-10)16(18(24)25)20-6-7-21-17(19(26)27)13-9-11(31(28,29)30)3-5-15(13)23/h2-5,8-9,16-17,20-23H,6-7H2,1H3,(H,24,25)(H,26,27)(H,28,29,30)
InChIKeyXZTSJHQSVGNRBH-UHFFFAOYSA-N
XLogP0.78
TPSA193.49 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 50.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+)
CID 173000907
2-(ethylamino)-2-(5-fluoro-2-hydroxyphenyl)acetic acid
CID 107698104
2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid
CID 84748540
(S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid
CID 40592817
2-[2-(dimethylamino)ethylamino]-2-(2,4-dimethylphenyl)acetic acid
CID 54895272
2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 71300819
2-(butan-2-ylamino)-2-(2,5-dimethylphenyl)acetic acid
CID 54977951
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
4-hydroxy-3-[2-(2-hydroxy-5-sulfoanilino)ethylamino]benzenesulfonic acid
CID 88634549
2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid
CID 158765005
4-methyl-2-[1,2,2-tris(2-hydroxy-5-methylphenyl)ethyl]phenol
CID 154108469

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid?
The IUPAC name of 2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid (CID 59821494) is 2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid.
What is the SMILES notation for 2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid?
The canonical SMILES for 2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid is Cc1ccc(O)c(C(NCCNC(C(=O)O)c2cc(S(=O)(=O)O)ccc2O)C(=O)O)c1.
What is the InChIKey of 2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid?
The InChIKey is XZTSJHQSVGNRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O9S/c1-10-2-4-14(22)12(8-10)16(18(24)25)20-6-7-21-17(19(26)27)13-9-11(31(28,29)30)3-5-15(13)23/h2-5,8-9,16-17,20-23H,6-7H2,1H3,(H,24,25)(H,26,27)(H,28,29,30).
What are the key properties of 2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid?
2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid has a molecular weight of 454.46 g/mol, XLogP of 0.78, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid is sourced from PubChem (CID 59821494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).