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

C12H14N2O7 — CID 106107728

IUPAC2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)NCC(OC)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O7/c1-20-9-5-7(3-4-8(9)14(18)19)11(15)13-6-10(21-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJEYHXIQPAQUDRB-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.43
Rot. Bonds7

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

2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid (PubChem CID 106107728) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
PubChem CID106107728
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)NCC(OC)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O7/c1-20-9-5-7(3-4-8(9)14(18)19)11(15)13-6-10(21-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJEYHXIQPAQUDRB-UHFFFAOYSA-N
XLogP0.43
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119997019
N-(2,3-dihydroxypropyl)-3-methoxy-4-nitrobenzamide
CID 90285139
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829
3-[(4-fluoro-3-methoxybenzoyl)amino]-2-methoxypropanoic acid
CID 106108177
N-(2-cyanopropyl)-3-methoxy-4-nitrobenzamide
CID 115621263
N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide
CID 104784801
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide
CID 104784809
2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 106107789
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 122108829
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid (CID 106107728) is 2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid is COc1cc(C(=O)NCC(OC)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid?
The InChIKey is JEYHXIQPAQUDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-20-9-5-7(3-4-8(9)14(18)19)11(15)13-6-10(21-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid?
2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid has a molecular weight of 298.25 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 106107728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).