2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid

C13H16N2O5 — CID 45271607

IUPAC2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCN(C)c1cccc(CN(CC(=O)O)C(=O)C(=O)O)c1
InChIInChI=1S/C13H16N2O5/c1-14(2)10-5-3-4-9(6-10)7-15(8-11(16)17)12(18)13(19)20/h3-6H,7-8H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyVKWNJGDENHFTMA-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.25
Rot. Bonds5

About 2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid

2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 45271607) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID45271607
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCN(C)c1cccc(CN(CC(=O)O)C(=O)C(=O)O)c1
InChIInChI=1S/C13H16N2O5/c1-14(2)10-5-3-4-9(6-10)7-15(8-11(16)17)12(18)13(19)20/h3-6H,7-8H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyVKWNJGDENHFTMA-UHFFFAOYSA-N
XLogP0.25
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid (CID 45271607) is 2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid is CN(C)c1cccc(CN(CC(=O)O)C(=O)C(=O)O)c1.
What is the InChIKey of 2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is VKWNJGDENHFTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-14(2)10-5-3-4-9(6-10)7-15(8-11(16)17)12(18)13(19)20/h3-6H,7-8H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid?
2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 280.28 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[3-(dimethylamino)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 45271607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).