2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid

C12H15N3O5 — CID 79792901

IUPAC2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1ccc([N+](=O)[O-])cc1C(N)=O)C(=O)O
InChIInChI=1S/C12H15N3O5/c1-3-12(2,11(17)18)14-9-5-4-7(15(19)20)6-8(9)10(13)16/h4-6,14H,3H2,1-2H3,(H2,13,16)(H,17,18)
InChIKeyKNKQJJCGXINUEI-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.36
Rot. Bonds6

About 2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid

2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid (PubChem CID 79792901) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid
PubChem CID79792901
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1ccc([N+](=O)[O-])cc1C(N)=O)C(=O)O
InChIInChI=1S/C12H15N3O5/c1-3-12(2,11(17)18)14-9-5-4-7(15(19)20)6-8(9)10(13)16/h4-6,14H,3H2,1-2H3,(H2,13,16)(H,17,18)
InChIKeyKNKQJJCGXINUEI-UHFFFAOYSA-N
XLogP1.36
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.36
H-Bond Donors ≤ 53
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-carbamoyl-4-nitroanilino)-2-methylpropanoic acid
CID 61264170
2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 79799261
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5-nitrobenzamide
CID 115310146
2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide
CID 133327327
2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 79792495
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
(2-carbamoyl-4-nitroanilino) 2-oxobutanoate
CID 91448131
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 79790662
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 106190000
2-ethyl-4-nitrobenzamide
CID 22004501
2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid
CID 79798618
2-(2-amino-2-methylbutoxy)-5-nitrobenzamide
CID 64574498

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid?
The IUPAC name of 2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid (CID 79792901) is 2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid?
The canonical SMILES for 2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid is CCC(C)(Nc1ccc([N+](=O)[O-])cc1C(N)=O)C(=O)O.
What is the InChIKey of 2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid?
The InChIKey is KNKQJJCGXINUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-3-12(2,11(17)18)14-9-5-4-7(15(19)20)6-8(9)10(13)16/h4-6,14H,3H2,1-2H3,(H2,13,16)(H,17,18).
What are the key properties of 2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid?
2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid is sourced from PubChem (CID 79792901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).