3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid

C15H20N2O6 — CID 122108211

IUPAC3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C15H20N2O6/c1-9-5-10(2)12(17(21)22)6-11(9)14(20)16-15(3,8-23-4)7-13(18)19/h5-6H,7-8H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyKOWSZCXNIVLWLC-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.82
Rot. Bonds7

About 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid

3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid (PubChem CID 122108211) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid
PubChem CID122108211
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C15H20N2O6/c1-9-5-10(2)12(17(21)22)6-11(9)14(20)16-15(3,8-23-4)7-13(18)19/h5-6H,7-8H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyKOWSZCXNIVLWLC-UHFFFAOYSA-N
XLogP1.82
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.82
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-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 122107399
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 122107985
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 122108829
(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 122111192
3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 122107803
N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
CID 90500968
3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64672093
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 122109441
4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid
CID 122058481
4-methoxy-3-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]butanoic acid
CID 120532346
3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
CID 120532220
3-[(5-bromopyridine-2-carbonyl)amino]-4-methoxy-3-methylbutanoic acid
CID 120532186

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid?
The IUPAC name of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid (CID 122108211) is 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid is COCC(C)(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])c(C)cc1C.
What is the InChIKey of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid?
The InChIKey is KOWSZCXNIVLWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-9-5-10(2)12(17(21)22)6-11(9)14(20)16-15(3,8-23-4)7-13(18)19/h5-6H,7-8H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid?
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid has a molecular weight of 324.33 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 122108211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).