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

C12H14N2O7 — CID 119225842

IUPAC2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
SMILESCOc1cc(OCC(=O)NC(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O7/c1-7(12(16)17)13-11(15)6-21-8-3-4-9(14(18)19)10(5-8)20-2/h3-5,7H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPYZGFLKKNHSPOT-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.57
Rot. Bonds7

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

2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid (PubChem CID 119225842) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
PubChem CID119225842
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
SMILESCOc1cc(OCC(=O)NC(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O7/c1-7(12(16)17)13-11(15)6-21-8-3-4-9(14(18)19)10(5-8)20-2/h3-5,7H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPYZGFLKKNHSPOT-UHFFFAOYSA-N
XLogP0.57
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 ≤ 50.57
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

N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 120507649
2-(3-methoxy-4-nitrophenoxy)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 95164929
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid
CID 119187912
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
2-(3-methoxy-4-nitrophenoxy)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 95165026
2-(3-methoxy-4-nitrophenoxy)-N-(2-phenylethyl)acetamide
CID 48845561
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 48849646
1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119113831
2-(3-methoxy-4-nitrophenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 48850427
N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 119406208
N-(4-ethoxyphenyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 30156792

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid (CID 119225842) is 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid is COc1cc(OCC(=O)NC(C)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid?
The InChIKey is PYZGFLKKNHSPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-7(12(16)17)13-11(15)6-21-8-3-4-9(14(18)19)10(5-8)20-2/h3-5,7H,6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid?
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid has a molecular weight of 298.25 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 119225842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).