4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid

C12H14N2O7 — CID 61242378

IUPAC4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C12H14N2O7/c1-21-10-3-2-7(14(19)20)6-8(10)11(16)13-9(4-5-15)12(17)18/h2-3,6,9,15H,4-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyBCVOIPXOPGUSIG-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.17
Rot. Bonds7

About 4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid

4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid (PubChem CID 61242378) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is 4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid
PubChem CID61242378
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C12H14N2O7/c1-21-10-3-2-7(14(19)20)6-8(10)11(16)13-9(4-5-15)12(17)18/h2-3,6,9,15H,4-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyBCVOIPXOPGUSIG-UHFFFAOYSA-N
XLogP0.17
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.17
H-Bond Donors ≤ 53
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

(2R)-3-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 80751071
(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695276
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637
2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 106107789
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287
2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 113295962
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
N-(2-hydroxypentyl)-2-methoxy-5-nitrobenzamide
CID 115700529
N-[1-(hydroxymethyl)cyclopentyl]-2-methoxy-5-nitrobenzamide
CID 62518781
3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 61195522

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid (CID 61242378) is 4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid is COc1ccc([N+](=O)[O-])cc1C(=O)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid?
The InChIKey is BCVOIPXOPGUSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-21-10-3-2-7(14(19)20)6-8(10)11(16)13-9(4-5-15)12(17)18/h2-3,6,9,15H,4-5H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid?
4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid has a molecular weight of 298.25 g/mol, XLogP of 0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 61242378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).