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

C13H16N2O5 — CID 62819150

IUPAC2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid
SMILESCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-13(2,12(17)18)14(3)11(16)8-9-4-6-10(7-5-9)15(19)20/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyRNLYGNQUGHEBNN-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.46
Rot. Bonds5

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

2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid (PubChem CID 62819150) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid
PubChem CID62819150
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid
SMILESCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-13(2,12(17)18)14(3)11(16)8-9-4-6-10(7-5-9)15(19)20/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyRNLYGNQUGHEBNN-UHFFFAOYSA-N
XLogP1.46
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylphenyl)acetyl]amino]propanoic acid
CID 55123970
2-methyl-2-[methyl-(2-phenylacetyl)amino]propanoic acid
CID 62818448
2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid
CID 62817383
2-methyl-2-[methyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoic acid
CID 62819052
N-(2-hydroxypropyl)-N-methyl-2-(4-nitrophenyl)acetamide
CID 62332693
N-[3-(dimethylamino)propyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 69063860
potassium 2-(4-nitrophenyl)acetate
CID 15261201
N-[2-(dimethylamino)-2-oxoethyl]-2-(4-nitrophenyl)acetamide
CID 9480592
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)acetamide
CID 35361318
2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62817082
3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid
CID 62821560
[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
CID 11823167

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid (CID 62819150) is 2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid is CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid?
The InChIKey is RNLYGNQUGHEBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(2,12(17)18)14(3)11(16)8-9-4-6-10(7-5-9)15(19)20/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid?
2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 62819150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).