2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid

C11H14N2O5 — CID 55143182

IUPAC2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
SMILESCc1cccc(OCCC(N)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-7-3-2-4-9(10(7)13(16)17)18-6-5-8(12)11(14)15/h2-4,8H,5-6,12H2,1H3,(H,14,15)
InChIKeyAOECBUUZFLRYRS-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.08
Rot. Bonds6

About 2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid

2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid (PubChem CID 55143182) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
PubChem CID55143182
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
SMILESCc1cccc(OCCC(N)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-7-3-2-4-9(10(7)13(16)17)18-6-5-8(12)11(14)15/h2-4,8H,5-6,12H2,1H3,(H,14,15)
InChIKeyAOECBUUZFLRYRS-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'}

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Related Compounds

methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate
CID 55143183
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221
2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol
CID 61075343
4-(3-methyl-2-nitrophenoxy)butanimidamide
CID 54915665
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene
CID 112828309
(2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid
CID 58987438

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid?
The IUPAC name of 2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid (CID 55143182) is 2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid.
What is the SMILES notation for 2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid?
The canonical SMILES for 2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid is Cc1cccc(OCCC(N)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid?
The InChIKey is AOECBUUZFLRYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7-3-2-4-9(10(7)13(16)17)18-6-5-8(12)11(14)15/h2-4,8H,5-6,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid?
2-amino-4-(3-methyl-2-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-(3-methyl-2-nitrophenoxy)butanoic acid is sourced from PubChem (CID 55143182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).