2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid

C13H16N2O6 — CID 115736036

IUPAC2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-9-5-10(7-11(6-9)15(19)20)13(18)14(3-4-21-2)8-12(16)17/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyNBRFYUDEVKXWHC-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.08
Rot. Bonds7

About 2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid

2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid (PubChem CID 115736036) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid
PubChem CID115736036
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-9-5-10(7-11(6-9)15(19)20)13(18)14(3-4-21-2)8-12(16)17/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyNBRFYUDEVKXWHC-UHFFFAOYSA-N
XLogP1.08
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxyethyl-(4-methylbenzoyl)amino]acetic acid
CID 54969089
2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid
CID 119189413
2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 119189388
2-[2-methoxyethyl-[3-[(4-nitrobenzoyl)amino]propanoyl]amino]acetic acid
CID 119188821
3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 78995910
2-[(4-acetylbenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119188945
2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid
CID 119348154
2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 119189822
2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid
CID 119188944
3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid
CID 103152628
2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
CID 112648632
2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119348205

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid (CID 115736036) is 2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid?
The InChIKey is NBRFYUDEVKXWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-9-5-10(7-11(6-9)15(19)20)13(18)14(3-4-21-2)8-12(16)17/h5-7H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid?
2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid has a molecular weight of 296.28 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 115736036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).