2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate

C11H12NO6- — CID 4133394

IUPAC2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate
SMILESO=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(O)cc1O
InChIInChI=1S/C11H13NO6/c13-8-2-1-7(9(14)3-8)4-12(5-10(15)16)6-11(17)18/h1-3,13-14H,4-6H2,(H,15,16)(H,17,18)/p-1
InChIKeyRUJCPBLFBWDYRR-UHFFFAOYSA-M
MW254.22 g/mol
LogP-4.02
Rot. Bonds6

About 2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate

2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate (PubChem CID 4133394) has the molecular formula C11H12NO6- and a molecular weight of 254.22 g/mol. Its IUPAC name is 2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate
PubChem CID4133394
Molecular FormulaC11H12NO6-
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate
SMILESO=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(O)cc1O
InChIInChI=1S/C11H13NO6/c13-8-2-1-7(9(14)3-8)4-12(5-10(15)16)6-11(17)18/h1-3,13-14H,4-6H2,(H,15,16)(H,17,18)/p-1
InChIKeyRUJCPBLFBWDYRR-UHFFFAOYSA-M
XLogP-4.02
TPSA125.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 5-4.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate?
The IUPAC name of 2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate (CID 4133394) is 2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate.
What is the SMILES notation for 2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate?
The canonical SMILES for 2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate is O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(O)cc1O.
What is the InChIKey of 2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate?
The InChIKey is RUJCPBLFBWDYRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO6/c13-8-2-1-7(9(14)3-8)4-12(5-10(15)16)6-11(17)18/h1-3,13-14H,4-6H2,(H,15,16)(H,17,18)/p-1.
What are the key properties of 2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate?
2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate has a molecular weight of 254.22 g/mol, XLogP of -4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxylatomethyl-[(2,4-dihydroxyphenyl)methyl]azaniumyl]acetate is sourced from PubChem (CID 4133394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).