2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid

C11H14N2O5 — CID 63039221

IUPAC2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1OCCC(N)C(=O)O
InChIInChI=1S/C11H14N2O5/c1-7-2-3-8(13(16)17)6-10(7)18-5-4-9(12)11(14)15/h2-3,6,9H,4-5,12H2,1H3,(H,14,15)
InChIKeyZRPZLXORTOMATM-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.08
Rot. Bonds6

About 2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid

2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid (PubChem CID 63039221) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
PubChem CID63039221
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1OCCC(N)C(=O)O
InChIInChI=1S/C11H14N2O5/c1-7-2-3-8(13(16)17)6-10(7)18-5-4-9(12)11(14)15/h2-3,6,9H,4-5,12H2,1H3,(H,14,15)
InChIKeyZRPZLXORTOMATM-UHFFFAOYSA-N
XLogP1.08
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.08
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'}

Analyze 2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528
ethyl 2-amino-4-(2-chloro-5-nitrophenoxy)butanoate
CID 63990596
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one
CID 116692074
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
2-amino-4-(2,6-dibromo-4-nitrophenoxy)butanoic acid
CID 63033176
2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
CID 79361061
2-[2-(2-methyl-5-nitrophenoxy)ethoxy]ethanamine
CID 103482481
(2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid
CID 58987438
2-amino-12-(4-nitrophenoxy)dodecanoic acid
CID 145451105

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid?
The IUPAC name of 2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid (CID 63039221) is 2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid.
What is the SMILES notation for 2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid?
The canonical SMILES for 2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid is Cc1ccc([N+](=O)[O-])cc1OCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid?
The InChIKey is ZRPZLXORTOMATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7-2-3-8(13(16)17)6-10(7)18-5-4-9(12)11(14)15/h2-3,6,9H,4-5,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid?
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid is sourced from PubChem (CID 63039221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).