2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid

C11H13NO5 — CID 172819588

IUPAC2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid
SMILESCOc1cccc(OC)c1CNC(=O)C(=O)O
InChIInChI=1S/C11H13NO5/c1-16-8-4-3-5-9(17-2)7(8)6-12-10(13)11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyUASOBQLZCPDPIN-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.40
Rot. Bonds4

About 2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid

2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid (PubChem CID 172819588) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid
PubChem CID172819588
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid
SMILESCOc1cccc(OC)c1CNC(=O)C(=O)O
InChIInChI=1S/C11H13NO5/c1-16-8-4-3-5-9(17-2)7(8)6-12-10(13)11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyUASOBQLZCPDPIN-UHFFFAOYSA-N
XLogP0.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-dimethoxyphenyl)methyl]acetamide
CID 18718180
2-amino-N-[(2,6-dimethoxyphenyl)methyl]acetamide;hydrochloride
CID 20788707
methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
N-[(2,6-dimethoxyphenyl)methyl]ethanamine
CID 43163718
N,N'-bis[(2-hydroxy-3-methoxyphenyl)methyl]oxamide
CID 139206905
N-[(2-acetyl-6-methoxyphenyl)methyl]benzamide
CID 70366447
(Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63266732
1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea
CID 103293245
(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide
CID 103292106
2-[(2,6-dimethoxyphenyl)methylamino]ethanol
CID 82673406
2-(2-ethyl-3-methoxyphenyl)-2-oxoacetic acid
CID 67245601
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103293265

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid (CID 172819588) is 2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid is COc1cccc(OC)c1CNC(=O)C(=O)O.
What is the InChIKey of 2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid?
The InChIKey is UASOBQLZCPDPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-16-8-4-3-5-9(17-2)7(8)6-12-10(13)11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid?
2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid has a molecular weight of 239.23 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethoxyphenyl)methylamino]-2-oxoacetic acid is sourced from PubChem (CID 172819588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).