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

C13H16N2O6 — CID 122108829

IUPAC3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1cc([N+](=O)[O-])c(C)cc1C)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-7-4-8(2)10(15(19)20)5-9(7)12(16)14-6-11(21-3)13(17)18/h4-5,11H,6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyXOLIPHXFPOFMAI-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.04
Rot. Bonds6

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

3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid (PubChem CID 122108829) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid
PubChem CID122108829
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1cc([N+](=O)[O-])c(C)cc1C)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-7-4-8(2)10(15(19)20)5-9(7)12(16)14-6-11(21-3)13(17)18/h4-5,11H,6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyXOLIPHXFPOFMAI-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
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-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 106107728
2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 106107789
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 106108115
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 122107985
3-[(2-hydroxy-3-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 106107196
(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 122111192
2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 106107843
2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 122107399
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-4-methoxy-3-methylbutanoic acid
CID 122108211
3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 114144195
3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 114144324
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
CID 65461021

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid (CID 122108829) is 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid is COC(CNC(=O)c1cc([N+](=O)[O-])c(C)cc1C)C(=O)O.
What is the InChIKey of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid?
The InChIKey is XOLIPHXFPOFMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-7-4-8(2)10(15(19)20)5-9(7)12(16)14-6-11(21-3)13(17)18/h4-5,11H,6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid?
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.04, 6 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]-2-methoxypropanoic acid is sourced from PubChem (CID 122108829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).