3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid

C11H14N2O6 — CID 53417364

IUPAC3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H14N2O6/c1-18-9-3-6(7(12)4-11(14)15)8(13(16)17)5-10(9)19-2/h3,5,7H,4,12H2,1-2H3,(H,14,15)
InChIKeyZDNOZXAOAKAJGC-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.09
Rot. Bonds6

About 3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid

3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid (PubChem CID 53417364) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
PubChem CID53417364
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H14N2O6/c1-18-9-3-6(7(12)4-11(14)15)8(13(16)17)5-10(9)19-2/h3,5,7H,4,12H2,1-2H3,(H,14,15)
InChIKeyZDNOZXAOAKAJGC-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
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

2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate
CID 15672998
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid
CID 117406580
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
(2S)-2-amino-2-(5-hydroxy-4-methoxy-2-nitrophenyl)acetic acid
CID 66512712
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid (CID 53417364) is 3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid is COc1cc(C(N)CC(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid?
The InChIKey is ZDNOZXAOAKAJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-18-9-3-6(7(12)4-11(14)15)8(13(16)17)5-10(9)19-2/h3,5,7H,4,12H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid?
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid has a molecular weight of 270.24 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid is sourced from PubChem (CID 53417364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).