2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid

C12H13NO7 — CID 22734851

IUPAC2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid
SMILESNc1cc(O)c(CC(=O)O)c(CC(=O)O)c1CC(=O)O
InChIInChI=1S/C12H13NO7/c13-8-4-9(14)7(3-12(19)20)5(1-10(15)16)6(8)2-11(17)18/h4,14H,1-3,13H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyWLIHCFYESCHFQJ-UHFFFAOYSA-N
MW283.24 g/mol
LogP-0.14
Rot. Bonds6

About 2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid

2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid (PubChem CID 22734851) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is 2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid
PubChem CID22734851
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Name2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid
SMILESNc1cc(O)c(CC(=O)O)c(CC(=O)O)c1CC(=O)O
InChIInChI=1S/C12H13NO7/c13-8-4-9(14)7(3-12(19)20)5(1-10(15)16)6(8)2-11(17)18/h4,14H,1-3,13H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyWLIHCFYESCHFQJ-UHFFFAOYSA-N
XLogP-0.14
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid (CID 22734851) is 2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid is Nc1cc(O)c(CC(=O)O)c(CC(=O)O)c1CC(=O)O.
What is the InChIKey of 2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid?
The InChIKey is WLIHCFYESCHFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7/c13-8-4-9(14)7(3-12(19)20)5(1-10(15)16)6(8)2-11(17)18/h4,14H,1-3,13H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid?
2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid has a molecular weight of 283.24 g/mol, XLogP of -0.14, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-2,3-bis(carboxymethyl)-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 22734851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).