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

C14H18N2O5 — CID 122107985

IUPAC3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-8-5-9(2)11(16(20)21)6-10(8)12(17)15-7-14(3,4)13(18)19/h5-6H,7H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyWPXMVDNRJKJWBX-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.05
Rot. Bonds5

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

3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 122107985) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
PubChem CID122107985
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-8-5-9(2)11(16(20)21)6-10(8)12(17)15-7-14(3,4)13(18)19/h5-6H,7H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyWPXMVDNRJKJWBX-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
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'}

Analyze 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 122107399
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
CID 120528000
2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
CID 115427328
3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249801
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid
CID 122108211
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 122108829
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249633
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 122111192

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid (CID 122107985) is 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid is Cc1cc(C)c([N+](=O)[O-])cc1C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is WPXMVDNRJKJWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8-5-9(2)11(16(20)21)6-10(8)12(17)15-7-14(3,4)13(18)19/h5-6H,7H2,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 122107985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).