2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid

C11H13NO6 — CID 11449211

IUPAC2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cccc(O)c1O
InChIInChI=1S/C11H13NO6/c13-8-3-1-2-7(11(8)18)4-12(5-9(14)15)6-10(16)17/h1-3,13,18H,4-6H2,(H,14,15)(H,16,17)
InChIKeyTXFLZOHBLQFEPD-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.07
Rot. Bonds6

About 2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid

2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid (PubChem CID 11449211) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
PubChem CID11449211
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cccc(O)c1O
InChIInChI=1S/C11H13NO6/c13-8-3-1-2-7(11(8)18)4-12(5-9(14)15)6-10(16)17/h1-3,13,18H,4-6H2,(H,14,15)(H,16,17)
InChIKeyTXFLZOHBLQFEPD-UHFFFAOYSA-N
XLogP0.07
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 5242005
3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid
CID 68616955
2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
CID 107426429
2-[[(2R)-2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58212128
2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58211762
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
3-[(dibutylamino)methyl]benzene-1,2-diol
CID 15553610
5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid
CID 58203292
2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 19704517
2-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 65056423

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid (CID 11449211) is 2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1cccc(O)c1O.
What is the InChIKey of 2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid?
The InChIKey is TXFLZOHBLQFEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c13-8-3-1-2-7(11(8)18)4-12(5-9(14)15)6-10(16)17/h1-3,13,18H,4-6H2,(H,14,15)(H,16,17).
What are the key properties of 2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid?
2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid has a molecular weight of 255.23 g/mol, XLogP of 0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 11449211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).