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

C12H17NO3 — CID 82617488

IUPAC4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid
SMILESCOc1ccc(C(CN)CC(=O)O)c(C)c1
InChIInChI=1S/C12H17NO3/c1-8-5-10(16-2)3-4-11(8)9(7-13)6-12(14)15/h3-5,9H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyHEWNEWBCUJIKPT-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.52
Rot. Bonds5

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

4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid (PubChem CID 82617488) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid
PubChem CID82617488
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid
SMILESCOc1ccc(C(CN)CC(=O)O)c(C)c1
InChIInChI=1S/C12H17NO3/c1-8-5-10(16-2)3-4-11(8)9(7-13)6-12(14)15/h3-5,9H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyHEWNEWBCUJIKPT-UHFFFAOYSA-N
XLogP1.52
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate
CID 171250977
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride
CID 171244245
3-[3-amino-2-(4-methoxy-2-methylphenyl)propyl]phenol
CID 83974181
3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid
CID 82351098
3-(2,6-dichlorophenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine
CID 83974179
4-[3-amino-2-(4-methoxy-2-methylphenyl)propyl]-2-methoxyphenol
CID 83974199
2-[1-(4-methoxy-2-methylphenyl)ethyl]propane-1,3-diamine
CID 83936405
2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 170823897
methyl (2R)-2-amino-2-(4-methoxy-2-methylphenyl)acetate;hydrochloride
CID 171233443
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine
CID 83974227

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid?
The IUPAC name of 4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid (CID 82617488) is 4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid?
The canonical SMILES for 4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid is COc1ccc(C(CN)CC(=O)O)c(C)c1.
What is the InChIKey of 4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid?
The InChIKey is HEWNEWBCUJIKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-5-10(16-2)3-4-11(8)9(7-13)6-12(14)15/h3-5,9H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid?
4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid is sourced from PubChem (CID 82617488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).