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

C12H14N2O7 — CID 81084501

IUPAC3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
SMILESCOCC(NC(=O)c1ccc(OC)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H14N2O7/c1-20-6-8(12(16)17)13-11(15)7-3-4-10(21-2)9(5-7)14(18)19/h3-5,8H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyWTVFQAKLARYUPW-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.43
Rot. Bonds7

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

3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid (PubChem CID 81084501) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
PubChem CID81084501
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
SMILESCOCC(NC(=O)c1ccc(OC)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H14N2O7/c1-20-6-8(12(16)17)13-11(15)7-3-4-10(21-2)9(5-7)14(18)19/h3-5,8H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyWTVFQAKLARYUPW-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-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid
CID 81395438
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
4-methoxy-3-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 2908679
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
CID 104783331
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
CID 114305964
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-(2-anilino-2-oxo-1-phenylethyl)-4-methoxy-3-nitrobenzamide
CID 55778948
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid (CID 81084501) is 3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid is COCC(NC(=O)c1ccc(OC)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid?
The InChIKey is WTVFQAKLARYUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-20-6-8(12(16)17)13-11(15)7-3-4-10(21-2)9(5-7)14(18)19/h3-5,8H,6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid?
3-methoxy-2-[(4-methoxy-3-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 3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 81084501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).