2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid

C13H16N2O5 — CID 115427328

IUPAC2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
SMILESCc1cccc([N+](=O)[O-])c1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-8-5-4-6-9(15(19)20)10(8)11(16)14-7-13(2,3)12(17)18/h4-6H,7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyCDHBHROKCVRAHP-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.74
Rot. Bonds5

About 2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid

2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid (PubChem CID 115427328) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
PubChem CID115427328
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
SMILESCc1cccc([N+](=O)[O-])c1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-8-5-4-6-9(15(19)20)10(8)11(16)14-7-13(2,3)12(17)18/h4-6H,7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyCDHBHROKCVRAHP-UHFFFAOYSA-N
XLogP1.74
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.74
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

N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
CID 114383468
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
CID 119049900
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 122107985
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
CID 113492598
N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide
CID 61120989
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 120687906
2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid
CID 115427230
N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide
CID 106290157

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid (CID 115427328) is 2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid is Cc1cccc([N+](=O)[O-])c1C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid?
The InChIKey is CDHBHROKCVRAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8-5-4-6-9(15(19)20)10(8)11(16)14-7-13(2,3)12(17)18/h4-6H,7H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid?
2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 115427328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).