3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid

C13H19NO3 — CID 4023553

IUPAC3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid
SMILESCCOc1c(C)cc(C)cc1C(N)CC(=O)O
InChIInChI=1S/C13H19NO3/c1-4-17-13-9(3)5-8(2)6-10(13)11(14)7-12(15)16/h5-6,11H,4,7,14H2,1-3H3,(H,15,16)
InChIKeyUDYFORDZYYHDGD-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.18
Rot. Bonds5

About 3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid

3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid (PubChem CID 4023553) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid
PubChem CID4023553
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid
SMILESCCOc1c(C)cc(C)cc1C(N)CC(=O)O
InChIInChI=1S/C13H19NO3/c1-4-17-13-9(3)5-8(2)6-10(13)11(14)7-12(15)16/h5-6,11H,4,7,14H2,1-3H3,(H,15,16)
InChIKeyUDYFORDZYYHDGD-UHFFFAOYSA-N
XLogP2.18
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid
CID 83959167
4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid
CID 116938182
3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
CID 4021596
ethyl 2-amino-4-(2,4,6-trimethylphenoxy)butanoate
CID 63039988
ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate
CID 116863130
4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid
CID 82053193
3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117350564
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid
CID 3563423
2-amino-1-(2-ethoxy-3,5-dimethylphenyl)-4-(methylamino)butan-1-ol
CID 83942048
5-amino-5-(2-ethoxy-5-methylphenyl)-3-methylpentanoic acid
CID 62941477
1-(3,5-dimethyl-2-propan-2-yloxyphenyl)propan-1-amine
CID 82267544

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid (CID 4023553) is 3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid is CCOc1c(C)cc(C)cc1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid?
The InChIKey is UDYFORDZYYHDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-17-13-9(3)5-8(2)6-10(13)11(14)7-12(15)16/h5-6,11H,4,7,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid?
3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 4023553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).