2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid

C13H18FNO2 — CID 84799729

IUPAC2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid
SMILESCC(C)(C)c1ccc(CC(N)C(=O)O)cc1F
InChIInChI=1S/C13H18FNO2/c1-13(2,3)9-5-4-8(6-10(9)14)7-11(15)12(16)17/h4-6,11H,7,15H2,1-3H3,(H,16,17)
InChIKeyAWGTXMJGPCDTGN-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.08
Rot. Bonds3

About 2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid

2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid (PubChem CID 84799729) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid
PubChem CID84799729
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid
SMILESCC(C)(C)c1ccc(CC(N)C(=O)O)cc1F
InChIInChI=1S/C13H18FNO2/c1-13(2,3)9-5-4-8(6-10(9)14)7-11(15)12(16)17/h4-6,11H,7,15H2,1-3H3,(H,16,17)
InChIKeyAWGTXMJGPCDTGN-UHFFFAOYSA-N
XLogP2.08
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 175817346
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol
CID 174617851
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(4-tert-butyl-3-(18F)fluorophenyl)methanamine
CID 59678658
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid (CID 84799729) is 2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid is CC(C)(C)c1ccc(CC(N)C(=O)O)cc1F.
What is the InChIKey of 2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid?
The InChIKey is AWGTXMJGPCDTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-13(2,3)9-5-4-8(6-10(9)14)7-11(15)12(16)17/h4-6,11H,7,15H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid?
2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid is sourced from PubChem (CID 84799729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).