2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid

C11H12N2O6 — CID 83767983

IUPAC2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)NC(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-6(11(15)16)12-10(14)7-3-4-8(13(17)18)9(5-7)19-2/h3-6H,1-2H3,(H,12,14)(H,15,16)
InChIKeyXDIACJGLWJFYAS-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.81
Rot. Bonds5

About 2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid

2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid (PubChem CID 83767983) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
PubChem CID83767983
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)NC(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-6(11(15)16)12-10(14)7-3-4-8(13(17)18)9(5-7)19-2/h3-6H,1-2H3,(H,12,14)(H,15,16)
InChIKeyXDIACJGLWJFYAS-UHFFFAOYSA-N
XLogP0.81
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.81
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

N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104783705
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
CID 104783331
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 119225842
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
CID 106355322
N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737402
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283790
(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120525982
2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120523671
2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 106107728

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid (CID 83767983) is 2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid is COc1cc(C(=O)NC(C)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid?
The InChIKey is XDIACJGLWJFYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-6(11(15)16)12-10(14)7-3-4-8(13(17)18)9(5-7)19-2/h3-6H,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid?
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid has a molecular weight of 268.23 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 83767983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).