3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid

C12H14N2O6 — CID 53264025

IUPAC3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
SMILESCc1cc(OCC(=O)NCCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-8-6-9(2-3-10(8)14(18)19)20-7-11(15)13-5-4-12(16)17/h2-3,6H,4-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyREUKPLMULDGAJO-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.87
Rot. Bonds7

About 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid

3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid (PubChem CID 53264025) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
PubChem CID53264025
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
SMILESCc1cc(OCC(=O)NCCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-8-6-9(2-3-10(8)14(18)19)20-7-11(15)13-5-4-12(16)17/h2-3,6H,4-5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyREUKPLMULDGAJO-UHFFFAOYSA-N
XLogP0.87
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.87
H-Bond Donors ≤ 52
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'}

Analyze 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylacetamide
CID 8648040
2-(3-methyl-4-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31880593
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8648147
2-(3-methyl-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 31880526
2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide
CID 8648025
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406843
2-(3-methyl-4-nitrophenoxy)-N-[(2-methylphenyl)methyl]acetamide
CID 51216495
N-[(2-fluorophenyl)methyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8648197
(2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 8648080
N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406901

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid (CID 53264025) is 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid is Cc1cc(OCC(=O)NCCC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid?
The InChIKey is REUKPLMULDGAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-8-6-9(2-3-10(8)14(18)19)20-7-11(15)13-5-4-12(16)17/h2-3,6H,4-5,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid?
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid has a molecular weight of 282.25 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 53264025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).