3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid

C12H17NO4 — CID 112511333

IUPAC3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid
SMILESCOc1cc(C)ccc1OCC(N)CC(=O)O
InChIInChI=1S/C12H17NO4/c1-8-3-4-10(11(5-8)16-2)17-7-9(13)6-12(14)15/h3-5,9H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyKUBIJBBFICYSRG-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.18
Rot. Bonds6

About 3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid

3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid (PubChem CID 112511333) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid
PubChem CID112511333
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid
SMILESCOc1cc(C)ccc1OCC(N)CC(=O)O
InChIInChI=1S/C12H17NO4/c1-8-3-4-10(11(5-8)16-2)17-7-9(13)6-12(14)15/h3-5,9H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyKUBIJBBFICYSRG-UHFFFAOYSA-N
XLogP1.18
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxy-4-methylphenoxy)-1-N,1-N-dimethylpropane-1,2-diamine
CID 116821019
3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one
CID 112629857
3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
CID 25219626
(2R)-3-(2-methoxy-4-methylphenoxy)propane-1,2-diol
CID 58551347
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
2-[1-[(2-methoxy-4-methylphenoxy)methyl]cyclopropyl]acetic acid
CID 65498044
2-(2-methoxy-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2936004
3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366778
3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79016754
1-(4-aminophenyl)-2-(2-methoxy-4-methylphenoxy)ethanol
CID 62265588
N'-hydroxy-3-(2-methoxy-4-methylphenoxy)-2-methylpropanimidamide
CID 43368358
2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid
CID 116821176

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid?
The IUPAC name of 3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid (CID 112511333) is 3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid.
What is the SMILES notation for 3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid?
The canonical SMILES for 3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid is COc1cc(C)ccc1OCC(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid?
The InChIKey is KUBIJBBFICYSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-3-4-10(11(5-8)16-2)17-7-9(13)6-12(14)15/h3-5,9H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid?
3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid is sourced from PubChem (CID 112511333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).