2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid

C12H14N2O6 — CID 43469185

IUPAC2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)COc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H14N2O6/c1-2-10(12(16)17)13-11(15)7-20-9-5-3-4-8(6-9)14(18)19/h3-6,10H,2,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyAIJRIQSCHRVRTI-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.95
Rot. Bonds7

About 2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid

2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid (PubChem CID 43469185) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
PubChem CID43469185
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)COc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H14N2O6/c1-2-10(12(16)17)13-11(15)7-20-9-5-3-4-8(6-9)14(18)19/h3-6,10H,2,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyAIJRIQSCHRVRTI-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
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

(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052
N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 115735196
2-(3-nitrophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7865569
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid
CID 43387178
2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 107832577
2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid
CID 119191900
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenoxy)acetamide
CID 43500706
N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide
CID 51287734
2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide
CID 55795241
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid (CID 43469185) is 2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid is CCC(NC(=O)COc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid?
The InChIKey is AIJRIQSCHRVRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-2-10(12(16)17)13-11(15)7-20-9-5-3-4-8(6-9)14(18)19/h3-6,10H,2,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid?
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid has a molecular weight of 282.25 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 43469185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).