2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid

C13H16N2O7 — CID 119187912

IUPAC2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid
SMILESCOc1cc(OCC(=O)NC(C)(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O7/c1-13(2,12(17)18)14-11(16)7-22-8-4-5-9(15(19)20)10(6-8)21-3/h4-6H,7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyWLJOMOXCOBNTTQ-UHFFFAOYSA-N
MW312.28 g/mol
LogP0.96
Rot. Bonds7

About 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid

2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid (PubChem CID 119187912) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid
PubChem CID119187912
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid
SMILESCOc1cc(OCC(=O)NC(C)(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O7/c1-13(2,12(17)18)14-11(16)7-22-8-4-5-9(15(19)20)10(6-8)21-3/h4-6H,7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyWLJOMOXCOBNTTQ-UHFFFAOYSA-N
XLogP0.96
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700763
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 119225842
2-(3-methoxy-4-nitrophenoxy)-N-(2-phenylethyl)acetamide
CID 48845561
1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119113831
N-(4-ethoxyphenyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 30156792
2-(3-methoxy-4-nitrophenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 48850427
N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 119406208
N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 120507649
2-(3-methoxy-4-nitrophenoxy)-N-(2-methylphenyl)acetamide
CID 30156679
2-(3-methoxy-4-nitrophenoxy)-N-(2-phenoxyphenyl)acetamide
CID 48846843
2-(3-methoxy-4-nitrophenoxy)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 95164929

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid (CID 119187912) is 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid is COc1cc(OCC(=O)NC(C)(C)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is WLJOMOXCOBNTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7/c1-13(2,12(17)18)14-11(16)7-22-8-4-5-9(15(19)20)10(6-8)21-3/h4-6H,7H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid?
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 312.28 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119187912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).