3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid

C17H18FNO3 — CID 67208775

IUPAC3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid
SMILESCOc1ccc(F)cc1-c1ccc(CC(N)CC(=O)O)cc1
InChIInChI=1S/C17H18FNO3/c1-22-16-7-6-13(18)9-15(16)12-4-2-11(3-5-12)8-14(19)10-17(20)21/h2-7,9,14H,8,10,19H2,1H3,(H,20,21)
InChIKeyHMIPJXPMDTVCKI-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.85
Rot. Bonds6

About 3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid

3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid (PubChem CID 67208775) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid
PubChem CID67208775
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid
SMILESCOc1ccc(F)cc1-c1ccc(CC(N)CC(=O)O)cc1
InChIInChI=1S/C17H18FNO3/c1-22-16-7-6-13(18)9-15(16)12-4-2-11(3-5-12)8-14(19)10-17(20)21/h2-7,9,14H,8,10,19H2,1H3,(H,20,21)
InChIKeyHMIPJXPMDTVCKI-UHFFFAOYSA-N
XLogP2.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid
CID 67208829
1-[4-(5-fluoro-2-methoxyphenyl)phenyl]-N-methylpropan-2-amine
CID 82540192
1-[4-(5-fluoro-2-methoxyphenyl)phenyl]-N-methylmethanamine
CID 54910277
(3S)-3-amino-3-(4-methoxy-3-phenylphenyl)propanoic acid
CID 135366641
(E)-3-[4-(5-fluoro-2-methoxyphenyl)phenyl]pent-2-enoic acid
CID 82543867
2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propan-1-ol
CID 170892877
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxylic acid
CID 110248554
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506
3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
CID 82478281
(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid
CID 159296460

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid?
The IUPAC name of 3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid (CID 67208775) is 3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid.
What is the SMILES notation for 3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid?
The canonical SMILES for 3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid is COc1ccc(F)cc1-c1ccc(CC(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid?
The InChIKey is HMIPJXPMDTVCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-22-16-7-6-13(18)9-15(16)12-4-2-11(3-5-12)8-14(19)10-17(20)21/h2-7,9,14H,8,10,19H2,1H3,(H,20,21).
What are the key properties of 3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid?
3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid has a molecular weight of 303.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid is sourced from PubChem (CID 67208775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).