2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid

C10H11NO5 — CID 45092844

IUPAC2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CNCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H11NO5/c12-7-2-1-6(3-8(7)13)9(14)4-11-5-10(15)16/h1-3,11-13H,4-5H2,(H,15,16)
InChIKeyRCUOHMIMJLLHIZ-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.05
Rot. Bonds5

About 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid

2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid (PubChem CID 45092844) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
PubChem CID45092844
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CNCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H11NO5/c12-7-2-1-6(3-8(7)13)9(14)4-11-5-10(15)16/h1-3,11-13H,4-5H2,(H,15,16)
InChIKeyRCUOHMIMJLLHIZ-UHFFFAOYSA-N
XLogP-0.05
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-dihydroxyphenyl)methylamino]acetic acid
CID 43135200
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
CID 57446925
1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone
CID 3026295
1-(3,4-dihydroxyphenyl)-2-(pyridin-4-ylamino)ethanone;dihydrochloride
CID 25067471
2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone
CID 67924408
1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone
CID 3026301
1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone
CID 3026300
2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid
CID 162681506
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid (CID 45092844) is 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid is O=C(O)CNCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid?
The InChIKey is RCUOHMIMJLLHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c12-7-2-1-6(3-8(7)13)9(14)4-11-5-10(15)16/h1-3,11-13H,4-5H2,(H,15,16).
What are the key properties of 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid?
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid has a molecular weight of 225.20 g/mol, XLogP of -0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 45092844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).