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

C13H16N2O6 — CID 119249801

IUPAC3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H16N2O6/c1-13(2,12(17)18)7-14-11(16)9-6-8(21-3)4-5-10(9)15(19)20/h4-6H,7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyKYMOQLUSZWGDQB-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.44
Rot. Bonds6

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

3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 119249801) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
PubChem CID119249801
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H16N2O6/c1-13(2,12(17)18)7-14-11(16)9-6-8(21-3)4-5-10(9)15(19)20/h4-6H,7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyKYMOQLUSZWGDQB-UHFFFAOYSA-N
XLogP1.44
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.44
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

3-[(2,5-dimethoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368930
3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119250353
3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249633
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 122107985
5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide
CID 96515513
(2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid
CID 119238250
5-methoxy-2-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 47847319
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247257
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid (CID 119249801) is 3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid is COc1ccc([N+](=O)[O-])c(C(=O)NCC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is KYMOQLUSZWGDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-13(2,12(17)18)7-14-11(16)9-6-8(21-3)4-5-10(9)15(19)20/h4-6H,7H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).