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

C13H16N2O6 — CID 62817383

IUPAC2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid
SMILESCN(C(=O)COc1ccc([N+](=O)[O-])cc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-13(2,12(17)18)14(3)11(16)8-21-10-6-4-9(5-7-10)15(19)20/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyFQBINVKJDXNGKV-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.30
Rot. Bonds6

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

2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid (PubChem CID 62817383) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid
PubChem CID62817383
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid
SMILESCN(C(=O)COc1ccc([N+](=O)[O-])cc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-13(2,12(17)18)14(3)11(16)8-21-10-6-4-9(5-7-10)15(19)20/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyFQBINVKJDXNGKV-UHFFFAOYSA-N
XLogP1.30
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.30
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-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid
CID 62819150
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502
N-(1-hydroxypropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 112704729
N-benzyl-2-(4-nitrophenoxy)-N-phenylacetamide
CID 41161693
2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid
CID 79789555
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 54856792
N-ethyl-N-(2-hydroxyethyl)-2-(4-nitrophenoxy)acetamide
CID 60655198
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide
CID 27811305
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-4-nitrobenzamide
CID 32943243
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
N-(2-methylbutan-2-yl)-2-(4-nitrophenoxy)acetamide
CID 9012174

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid (CID 62817383) is 2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid is CN(C(=O)COc1ccc([N+](=O)[O-])cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid?
The InChIKey is FQBINVKJDXNGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-13(2,12(17)18)14(3)11(16)8-21-10-6-4-9(5-7-10)15(19)20/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid?
2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 62817383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).