3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid

C11H14N2O5 — CID 81078411

IUPAC3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
SMILESCOCC(Nc1ccc(C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O5/c1-7-3-4-8(5-10(7)13(16)17)12-9(6-18-2)11(14)15/h3-5,9,12H,6H2,1-2H3,(H,14,15)
InChIKeyHYIDEMDCGQJQHR-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.41
Rot. Bonds6

About 3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid

3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid (PubChem CID 81078411) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
PubChem CID81078411
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
SMILESCOCC(Nc1ccc(C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O5/c1-7-3-4-8(5-10(7)13(16)17)12-9(6-18-2)11(14)15/h3-5,9,12H,6H2,1-2H3,(H,14,15)
InChIKeyHYIDEMDCGQJQHR-UHFFFAOYSA-N
XLogP1.41
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.41
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-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 81085695
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
N-(2-methoxyethyl)-2-(4-methyl-3-nitroanilino)propanamide
CID 115573855
3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid
CID 81078858
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626
3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 61184675
2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078952
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566011
(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
CID 107825793
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid?
The IUPAC name of 3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid (CID 81078411) is 3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid is COCC(Nc1ccc(C)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid?
The InChIKey is HYIDEMDCGQJQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7-3-4-8(5-10(7)13(16)17)12-9(6-18-2)11(14)15/h3-5,9,12H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid?
3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid is sourced from PubChem (CID 81078411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).