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

C11H12N2O6 — CID 107728235

IUPAC2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H12N2O6/c12-9(16)4-13(5-10(17)18)11(19)6-1-2-7(14)8(15)3-6/h1-3,14-15H,4-5H2,(H2,12,16)(H,17,18)
InChIKeyVWXKRSNCHILEAJ-UHFFFAOYSA-N
MW268.23 g/mol
LogP-0.89
Rot. Bonds5

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

2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid (PubChem CID 107728235) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid
PubChem CID107728235
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H12N2O6/c12-9(16)4-13(5-10(17)18)11(19)6-1-2-7(14)8(15)3-6/h1-3,14-15H,4-5H2,(H2,12,16)(H,17,18)
InChIKeyVWXKRSNCHILEAJ-UHFFFAOYSA-N
XLogP-0.89
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-0.89
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

2-[(2-amino-2-oxoethyl)-(4-chloro-3-fluorobenzoyl)amino]acetic acid
CID 107998136
2-[(2-amino-2-oxoethyl)-(2,4-dihydroxybenzoyl)amino]acetic acid
CID 107434887
2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid
CID 107434144
2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid
CID 107433891
N-(2-amino-2-oxoethyl)-3-hydroxy-4-methyl-N-(2-methylpropyl)benzamide
CID 55003400
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide
CID 107728907
2-[(2-amino-2-oxoethyl)-(pyrimidine-5-carbonyl)amino]acetic acid
CID 107434520
2-[(2-amino-2-oxoethyl)-[4-(difluoromethoxy)benzoyl]amino]acetic acid
CID 107434577
N,N-bis(2-amino-2-oxoethyl)-3-bromo-4-fluorobenzamide
CID 103707264
N,N-bis(2-amino-2-oxoethyl)-2,6-dihydroxybenzamide
CID 107689376
2-[(2-amino-2-oxoethyl)-(2,5-difluorobenzoyl)amino]acetic acid
CID 107433914
2-[(3-hydroxy-4-methylbenzoyl)-methylamino]acetic acid
CID 16772669

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid (CID 107728235) is 2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid?
The InChIKey is VWXKRSNCHILEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c12-9(16)4-13(5-10(17)18)11(19)6-1-2-7(14)8(15)3-6/h1-3,14-15H,4-5H2,(H2,12,16)(H,17,18).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid?
2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid has a molecular weight of 268.23 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid is sourced from PubChem (CID 107728235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).