2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid

C11H13NO6 — CID 1201723

IUPAC2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(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)
InChIKeyRUJCPBLFBWDYRR-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.07
Rot. Bonds6

About 2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid

2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid (PubChem CID 1201723) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid
PubChem CID1201723
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(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)
InChIKeyRUJCPBLFBWDYRR-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid (CID 1201723) is 2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1ccc(O)cc1O.
What is the InChIKey of 2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid?
The InChIKey is RUJCPBLFBWDYRR-UHFFFAOYSA-N. 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).
What are the key properties of 2-[carboxymethyl-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid?
2-[carboxymethyl-[(2,4-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-[(2,4-dihydroxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 1201723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).