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'}

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Related Compounds

CID 7436
CID 7436
CID 151012
CID 151012
CID 66136
CID 66136
CID 14352555
CID 14352555
CID 8465
CID 8465
CID 11219249
CID 11219249
CID 6506968
CID 6506968
CID 10359
CID 10359
CID 2830496
CID 2830496
CID 2841226
CID 2841226
CID 27716
CID 27716
CID 10062685
CID 10062685

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).