4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid

C13H19NO3 — CID 104681023

IUPAC4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid
SMILESCOc1ccc(C)cc1CC(CCN)C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-3-4-12(17-2)11(7-9)8-10(5-6-14)13(15)16/h3-4,7,10H,5-6,8,14H2,1-2H3,(H,15,16)
InChIKeyAALUDQNFHFSODQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.60
Rot. Bonds6

About 4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid

4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid (PubChem CID 104681023) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid
PubChem CID104681023
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid
SMILESCOc1ccc(C)cc1CC(CCN)C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-3-4-12(17-2)11(7-9)8-10(5-6-14)13(15)16/h3-4,7,10H,5-6,8,14H2,1-2H3,(H,15,16)
InChIKeyAALUDQNFHFSODQ-UHFFFAOYSA-N
XLogP1.60
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104795873
(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546925
(2R)-2-ethoxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 100546885
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
(2R)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546917
3-hydroxy-4-(2-methoxy-5-methylphenyl)butanoic acid
CID 82080605
5-amino-2-(2-methoxy-5-methylphenyl)pentanoic acid
CID 112511848
2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
CID 115240648
(2S)-2-(3,5-dimethylphenoxy)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 100546610
4-amino-1-[(2-methoxy-5-methylphenyl)methyl-methylamino]butan-2-ol
CID 117039190
methyl 3-amino-4-(2-methoxy-5-methylphenyl)butanoate
CID 82351379
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43092549

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid?
The IUPAC name of 4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid (CID 104681023) is 4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid.
What is the SMILES notation for 4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid?
The canonical SMILES for 4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid is COc1ccc(C)cc1CC(CCN)C(=O)O.
What is the InChIKey of 4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid?
The InChIKey is AALUDQNFHFSODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-3-4-12(17-2)11(7-9)8-10(5-6-14)13(15)16/h3-4,7,10H,5-6,8,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid?
4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid is sourced from PubChem (CID 104681023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).