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

C12H14N2O6 — CID 62675493

IUPAC2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid
SMILESCC(CNC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O6/c1-8(12(16)17)6-13-11(15)7-20-10-4-2-9(3-5-10)14(18)19/h2-5,8H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyWXJCHJSKIREFQQ-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.81
Rot. Bonds7

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

2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid (PubChem CID 62675493) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid
PubChem CID62675493
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid
SMILESCC(CNC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O6/c1-8(12(16)17)6-13-11(15)7-20-10-4-2-9(3-5-10)14(18)19/h2-5,8H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyWXJCHJSKIREFQQ-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
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'}

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Related Compounds

N-(2,2-diphenylethyl)-2-(4-nitrophenoxy)acetamide
CID 41161668
3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylpropanoic acid
CID 119237353
N-(2-acetamidoethyl)-2-(4-nitrophenoxy)acetamide
CID 41161661
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367
(2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid
CID 107822565
2-(4-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2632338
2-(4-nitrophenoxy)-N-pentan-2-ylacetamide
CID 4810369
N-(3-hydroxypentyl)-2-(4-nitrophenoxy)acetamide
CID 115703818
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 8961201
N-(3-hydroxypropyl)-2-(4-nitrophenoxy)acetamide
CID 43391408
N-(2-methyl-4-oxopentan-3-yl)-2-(4-nitrophenoxy)acetamide
CID 60708304

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid (CID 62675493) is 2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid is CC(CNC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid?
The InChIKey is WXJCHJSKIREFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-8(12(16)17)6-13-11(15)7-20-10-4-2-9(3-5-10)14(18)19/h2-5,8H,6-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid?
2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid has a molecular weight of 282.25 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 62675493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).