3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid

C13H19NO3 — CID 82291925

IUPAC3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid
SMILESCOc1ccc(C(C)(N)CC(=O)O)c(C)c1C
InChIInChI=1S/C13H19NO3/c1-8-9(2)11(17-4)6-5-10(8)13(3,14)7-12(15)16/h5-6H,7,14H2,1-4H3,(H,15,16)
InChIKeyMRPFIYOPOCHLSU-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.96
Rot. Bonds4

About 3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid

3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid (PubChem CID 82291925) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid
PubChem CID82291925
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid
SMILESCOc1ccc(C(C)(N)CC(=O)O)c(C)c1C
InChIInChI=1S/C13H19NO3/c1-8-9(2)11(17-4)6-5-10(8)13(3,14)7-12(15)16/h5-6H,7,14H2,1-4H3,(H,15,16)
InChIKeyMRPFIYOPOCHLSU-UHFFFAOYSA-N
XLogP1.96
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-3-(4-methoxy-2,3-dimethylphenyl)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-amino-3-(5-tert-butyl-2-methoxyphenyl)butanoic acid
CID 82160103
4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 116838454
3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one
CID 116915741
3-amino-3-(3-ethyl-4-methoxyphenyl)butanoic acid
CID 82291919
N-[2-(4-methoxy-2,3-dimethylphenyl)-2-methylpropyl]-2-oxoacetamide
CID 115166846
3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid
CID 12617565
2-amino-1-(2,4-dimethoxy-3-methylphenyl)-2-methylpropan-1-one
CID 116915377
methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate
CID 79849072
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
1-(2,4-dimethoxy-3-methylphenyl)-3,3-dimethylbutan-1-one
CID 95461337
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985
2-amino-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-N,2-dimethylpropanamide
CID 115152731

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid?
The IUPAC name of 3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid (CID 82291925) is 3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid.
What is the SMILES notation for 3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid?
The canonical SMILES for 3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid is COc1ccc(C(C)(N)CC(=O)O)c(C)c1C.
What is the InChIKey of 3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid?
The InChIKey is MRPFIYOPOCHLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-9(2)11(17-4)6-5-10(8)13(3,14)7-12(15)16/h5-6H,7,14H2,1-4H3,(H,15,16).
What are the key properties of 3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid?
3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid is sourced from PubChem (CID 82291925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).