2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid

C13H16N2O6 — CID 115427230

IUPAC2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid
SMILESCC(C)(CNC(=O)COc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16N2O6/c1-13(2,12(17)18)8-14-11(16)7-21-10-6-4-3-5-9(10)15(19)20/h3-6H,7-8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyMGPMOASLOUCWEY-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.20
Rot. Bonds7

About 2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid

2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid (PubChem CID 115427230) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid
PubChem CID115427230
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid
SMILESCC(C)(CNC(=O)COc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16N2O6/c1-13(2,12(17)18)8-14-11(16)7-21-10-6-4-3-5-9(10)15(19)20/h3-6H,7-8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyMGPMOASLOUCWEY-UHFFFAOYSA-N
XLogP1.20
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.20
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

2-(2-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 2500342
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
N-(2-methyl-2-piperidin-1-ylpropyl)-2-(2-nitrophenoxy)acetamide
CID 51164344
N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide
CID 106843022
N-[3-(hydroxymethyl)pentan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 62520470
N-(2-bromoprop-2-enyl)-2-(2-nitrophenoxy)acetamide
CID 47439210
N-(4-methylpentyl)-2-(2-nitrophenoxy)acetamide
CID 134023288
2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
CID 79622273
3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700763
N-(4-hydroxypentyl)-2-(2-nitrophenoxy)acetamide
CID 107299515
N-(2-hydroxy-4-methylpentyl)-2-(2-nitrophenoxy)acetamide
CID 103771047
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-nitrophenoxy)acetamide;hydrochloride
CID 119606865

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid (CID 115427230) is 2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid is CC(C)(CNC(=O)COc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid?
The InChIKey is MGPMOASLOUCWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-13(2,12(17)18)8-14-11(16)7-21-10-6-4-3-5-9(10)15(19)20/h3-6H,7-8H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid?
2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 115427230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).