3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid

C12H17NO4 — CID 117350570

IUPAC3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
SMILESCOc1cc(OC)c(C)c(C(N)CC(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-7-9(10(13)6-12(14)15)4-8(16-2)5-11(7)17-3/h4-5,10H,6,13H2,1-3H3,(H,14,15)
InChIKeyBPKMHTCTKOVBPW-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.49
Rot. Bonds5

About 3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid

3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid (PubChem CID 117350570) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
PubChem CID117350570
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
SMILESCOc1cc(OC)c(C)c(C(N)CC(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-7-9(10(13)6-12(14)15)4-8(16-2)5-11(7)17-3/h4-5,10H,6,13H2,1-3H3,(H,14,15)
InChIKeyBPKMHTCTKOVBPW-UHFFFAOYSA-N
XLogP1.49
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethoxy-2-methylphenyl)-2-hydroxyacetic acid
CID 117324991
3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
CID 117488381
3-amino-3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]propanoic acid
CID 117426323
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
(3,5-dimethoxy-2-methylphenyl)methanediol
CID 123413723
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117350559
3-amino-3-(3-chloro-5-methoxyphenyl)propanoic acid;hydrochloride
CID 122714136
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid (CID 117350570) is 3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid is COc1cc(OC)c(C)c(C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid?
The InChIKey is BPKMHTCTKOVBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7-9(10(13)6-12(14)15)4-8(16-2)5-11(7)17-3/h4-5,10H,6,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid?
3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid is sourced from PubChem (CID 117350570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).