2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid

C14H18N2O5 — CID 122107399

IUPAC2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc([N+](=O)[O-])c(C)cc1C)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-5-14(4,13(18)19)15-12(17)10-7-11(16(20)21)9(3)6-8(10)2/h6-7H,5H2,1-4H3,(H,15,17)(H,18,19)
InChIKeySGJPFMYNWKPFNM-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.19
Rot. Bonds5

About 2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid

2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid (PubChem CID 122107399) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid
PubChem CID122107399
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc([N+](=O)[O-])c(C)cc1C)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-5-14(4,13(18)19)15-12(17)10-7-11(16(20)21)9(3)6-8(10)2/h6-7H,5H2,1-4H3,(H,15,17)(H,18,19)
InChIKeySGJPFMYNWKPFNM-UHFFFAOYSA-N
XLogP2.19
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
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

3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 122107985
2-[(2,4-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79793464
2-[(2,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79792717
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid
CID 122108211
(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 122111192
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 122108829
2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
CID 119199150
2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 79793272
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 122109441
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792186
2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid
CID 67439679

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid (CID 122107399) is 2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cc([N+](=O)[O-])c(C)cc1C)C(=O)O.
What is the InChIKey of 2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is SGJPFMYNWKPFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-5-14(4,13(18)19)15-12(17)10-7-11(16(20)21)9(3)6-8(10)2/h6-7H,5H2,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid?
2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 122107399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).