2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid

C11H14N2O6 — CID 170879641

IUPAC2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(CC(N)C(=O)O)c1OC
InChIInChI=1S/C11H14N2O6/c1-18-9-4-3-8(13(16)17)6(10(9)19-2)5-7(12)11(14)15/h3-4,7H,5,12H2,1-2H3,(H,14,15)
InChIKeyFIFQVURUBIKMDB-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.57
Rot. Bonds6

About 2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid

2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid (PubChem CID 170879641) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
PubChem CID170879641
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(CC(N)C(=O)O)c1OC
InChIInChI=1S/C11H14N2O6/c1-18-9-4-3-8(13(16)17)6(10(9)19-2)5-7(12)11(14)15/h3-4,7H,5,12H2,1-2H3,(H,14,15)
InChIKeyFIFQVURUBIKMDB-UHFFFAOYSA-N
XLogP0.57
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
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

(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
2-amino-3-[3,4-dimethoxy-2-(methoxymethyl)phenyl]propanoic acid
CID 117426358
2-amino-3-(6-bromo-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117468151
2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
CID 146426328
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421664
2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385932
2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 93478159
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446
2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 3665278
(2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 6604871

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid (CID 170879641) is 2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid is COc1ccc([N+](=O)[O-])c(CC(N)C(=O)O)c1OC.
What is the InChIKey of 2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid?
The InChIKey is FIFQVURUBIKMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-18-9-4-3-8(13(16)17)6(10(9)19-2)5-7(12)11(14)15/h3-4,7H,5,12H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid?
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid has a molecular weight of 270.24 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid is sourced from PubChem (CID 170879641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).