3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid

C12H16BrNO3 — CID 117486261

IUPAC3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid
SMILESCCc1c(Br)cc(C(CN)C(=O)O)cc1OC
InChIInChI=1S/C12H16BrNO3/c1-3-8-10(13)4-7(5-11(8)17-2)9(6-14)12(15)16/h4-5,9H,3,6,14H2,1-2H3,(H,15,16)
InChIKeyWTOGTDMRNGBWGV-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.15
Rot. Bonds5

About 3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid

3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid (PubChem CID 117486261) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid
PubChem CID117486261
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid
SMILESCCc1c(Br)cc(C(CN)C(=O)O)cc1OC
InChIInChI=1S/C12H16BrNO3/c1-3-8-10(13)4-7(5-11(8)17-2)9(6-14)12(15)16/h4-5,9H,3,6,14H2,1-2H3,(H,15,16)
InChIKeyWTOGTDMRNGBWGV-UHFFFAOYSA-N
XLogP2.15
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117319642
3-amino-2-(3-fluoro-5-methoxy-4-methylphenyl)propanoic acid
CID 115005903
3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117468195
3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117390839
3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid
CID 117344384
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385837
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid
CID 117426058
3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid
CID 117381015
(2R)-2-amino-2-(3-bromo-4-ethoxy-5-methoxyphenyl)acetic acid
CID 7139595

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid (CID 117486261) is 3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid is CCc1c(Br)cc(C(CN)C(=O)O)cc1OC.
What is the InChIKey of 3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid?
The InChIKey is WTOGTDMRNGBWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-3-8-10(13)4-7(5-11(8)17-2)9(6-14)12(15)16/h4-5,9H,3,6,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid?
3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117486261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).