3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid

C13H16N2O6 — CID 82321768

IUPAC3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid
SMILESCOCC(=O)N(CCC(=O)O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H16N2O6/c1-9-3-4-10(15(19)20)7-11(9)14(6-5-13(17)18)12(16)8-21-2/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyKUKHRLZOLLDBEW-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.36
Rot. Bonds7

About 3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid

3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid (PubChem CID 82321768) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid
PubChem CID82321768
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid
SMILESCOCC(=O)N(CCC(=O)O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H16N2O6/c1-9-3-4-10(15(19)20)7-11(9)14(6-5-13(17)18)12(16)8-21-2/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyKUKHRLZOLLDBEW-UHFFFAOYSA-N
XLogP1.36
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
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-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid
CID 82319265
N,N-dihydroxy-2-methyl-5-nitroaniline
CID 87329382
2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid
CID 107424872
3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid
CID 82320216
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
3-(4-fluoro-N-(2-methoxyacetyl)anilino)propanoic acid
CID 82321758
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280945
2-[2-methoxyethyl-[3-[(4-nitrobenzoyl)amino]propanoyl]amino]acetic acid
CID 119188821
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid?
The IUPAC name of 3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid (CID 82321768) is 3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid?
The canonical SMILES for 3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid is COCC(=O)N(CCC(=O)O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid?
The InChIKey is KUKHRLZOLLDBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-9-3-4-10(15(19)20)7-11(9)14(6-5-13(17)18)12(16)8-21-2/h3-4,7H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid?
3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid is sourced from PubChem (CID 82321768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).