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

C13H16N2O7 — CID 120702454

IUPAC4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid
SMILESCOCCC(NC(=O)COc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16N2O7/c1-21-7-6-9(13(17)18)14-12(16)8-22-11-5-3-2-4-10(11)15(19)20/h2-5,9H,6-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyFTTQANAUDOITNB-UHFFFAOYSA-N
MW312.28 g/mol
LogP0.58
Rot. Bonds9

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

4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid (PubChem CID 120702454) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is 4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid
PubChem CID120702454
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid
SMILESCOCCC(NC(=O)COc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16N2O7/c1-21-7-6-9(13(17)18)14-12(16)8-22-11-5-3-2-4-10(11)15(19)20/h2-5,9H,6-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyFTTQANAUDOITNB-UHFFFAOYSA-N
XLogP0.58
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 50.58
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

(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120614484
N-[(2S)-1-methoxypropan-2-yl]-2-(2-nitrophenoxy)acetamide
CID 7858942
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
CID 60637868
N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide
CID 115283580
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7719046
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
CID 62479845
2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 62480729
(2R)-4-hydroxy-2-[[2-(2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 107822898
4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 62478591
2-(2-nitrophenoxy)-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 8700556
2-(2-nitrophenoxy)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 8700559

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid (CID 120702454) is 4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid is COCCC(NC(=O)COc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid?
The InChIKey is FTTQANAUDOITNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7/c1-21-7-6-9(13(17)18)14-12(16)8-22-11-5-3-2-4-10(11)15(19)20/h2-5,9H,6-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid?
4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid has a molecular weight of 312.28 g/mol, XLogP of 0.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[2-(2-nitrophenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 120702454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).