2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid

C12H14N2O7 — CID 106107789

IUPAC2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCC(OC)C(=O)O
InChIInChI=1S/C12H14N2O7/c1-20-9-4-3-7(14(18)19)5-8(9)11(15)13-6-10(21-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyBOSVMQXFHKIMRS-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.43
Rot. Bonds7

About 2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid

2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid (PubChem CID 106107789) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
PubChem CID106107789
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCC(OC)C(=O)O
InChIInChI=1S/C12H14N2O7/c1-20-9-4-3-7(14(18)19)5-8(9)11(15)13-6-10(21-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyBOSVMQXFHKIMRS-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'}

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Related Compounds

3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 106108115
N-(2-hydroxypentyl)-2-methoxy-5-nitrobenzamide
CID 115700529
2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 80751071
2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242856
N-(2-chloroprop-2-enyl)-2-methoxy-5-nitrobenzamide
CID 113238601
(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695276
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methoxy-5-nitrobenzamide
CID 25480247
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 104783302
4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid
CID 61242378
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methoxy-5-nitrobenzamide
CID 51219587
2-methoxy-N-[(2-methoxyphenyl)methyl]-5-nitrobenzamide
CID 9270256

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid (CID 106107789) is 2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid is COc1ccc([N+](=O)[O-])cc1C(=O)NCC(OC)C(=O)O.
What is the InChIKey of 2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid?
The InChIKey is BOSVMQXFHKIMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-20-9-4-3-7(14(18)19)5-8(9)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-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid?
2-methoxy-3-[(2-methoxy-5-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-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 106107789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).