3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid

C12H14N2O6 — CID 81421028

IUPAC3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid
SMILESCCOc1cccc([N+](=O)[O-])c1C(=O)NCCC(=O)O
InChIInChI=1S/C12H14N2O6/c1-2-20-9-5-3-4-8(14(18)19)11(9)12(17)13-7-6-10(15)16/h3-5H,2,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyLGAPYGDUIWKWBE-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.20
Rot. Bonds7

About 3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid

3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid (PubChem CID 81421028) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid
PubChem CID81421028
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid
SMILESCCOc1cccc([N+](=O)[O-])c1C(=O)NCCC(=O)O
InChIInChI=1S/C12H14N2O6/c1-2-20-9-5-3-4-8(14(18)19)11(9)12(17)13-7-6-10(15)16/h3-5H,2,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyLGAPYGDUIWKWBE-UHFFFAOYSA-N
XLogP1.20
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide
CID 81414197
N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide
CID 106168192
3-[(2-ethoxybenzoyl)amino]propanoic acid
CID 665917
2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide
CID 81396003
(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid
CID 107834695
3-[[2-(2-ethoxyphenyl)acetyl]amino]propanoic acid
CID 68548212
N-[(2R)-2-hydroxypropyl]-2-methoxy-6-nitrobenzamide
CID 83058004
2-methoxy-6-nitro-N-prop-2-enylbenzamide
CID 81420346
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide
CID 106168769
ethyl 4-[(2-chloro-6-nitrobenzoyl)amino]butanoate
CID 64579541
N-cyclopropyl-2-ethoxy-N-(2-hydroxyethyl)-6-nitrobenzamide
CID 81395443

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid (CID 81421028) is 3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid is CCOc1cccc([N+](=O)[O-])c1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid?
The InChIKey is LGAPYGDUIWKWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-2-20-9-5-3-4-8(14(18)19)11(9)12(17)13-7-6-10(15)16/h3-5H,2,6-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid?
3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 81421028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).