3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid

C13H16FNO4 — CID 18956372

IUPAC3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(F)cc1CC(N)C(=O)O)C(=O)O
InChIInChI=1S/C13H16FNO4/c1-7(12(16)17)4-8-2-3-10(14)5-9(8)6-11(15)13(18)19/h2-3,5,7,11H,4,6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyHDTPRXRTQCISAQ-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.04
Rot. Bonds6

About 3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid

3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid (PubChem CID 18956372) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid
PubChem CID18956372
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(F)cc1CC(N)C(=O)O)C(=O)O
InChIInChI=1S/C13H16FNO4/c1-7(12(16)17)4-8-2-3-10(14)5-9(8)6-11(15)13(18)19/h2-3,5,7,11H,4,6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyHDTPRXRTQCISAQ-UHFFFAOYSA-N
XLogP1.04
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid
CID 18956360
3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid
CID 18956366
2-amino-3-(5-(18F)fluoro-2-hydroxyphenyl)propanoic acid
CID 10535946
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 132990133
2-amino-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propanoic acid
CID 146676073
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
3-(2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307764

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid (CID 18956372) is 3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid is CC(Cc1ccc(F)cc1CC(N)C(=O)O)C(=O)O.
What is the InChIKey of 3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is HDTPRXRTQCISAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-7(12(16)17)4-8-2-3-10(14)5-9(8)6-11(15)13(18)19/h2-3,5,7,11H,4,6,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid?
3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 18956372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).