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

C12H16FNO3 — CID 104795873

IUPAC4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
SMILESCOc1cccc(CC(CCN)C(=O)O)c1F
InChIInChI=1S/C12H16FNO3/c1-17-10-4-2-3-8(11(10)13)7-9(5-6-14)12(15)16/h2-4,9H,5-7,14H2,1H3,(H,15,16)
InChIKeyWFCPLYWJNUKMNY-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.43
Rot. Bonds6

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

4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid (PubChem CID 104795873) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
PubChem CID104795873
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
SMILESCOc1cccc(CC(CCN)C(=O)O)c1F
InChIInChI=1S/C12H16FNO3/c1-17-10-4-2-3-8(11(10)13)7-9(5-6-14)12(15)16/h2-4,9H,5-7,14H2,1H3,(H,15,16)
InChIKeyWFCPLYWJNUKMNY-UHFFFAOYSA-N
XLogP1.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104792787
4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid
CID 104680993
4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid
CID 104681023
4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
CID 104795667
4-hydroxy-2-[(2-methoxyphenyl)methyl]butanoic acid
CID 79419076
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid
CID 104794331
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
CID 79422266
4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid
CID 114935323
1-(2,3-difluorophenyl)-3-(2-fluoro-3-methoxyphenyl)propan-2-amine
CID 105035587
1-(2,4-difluorophenyl)-3-(2-fluoro-3-methoxyphenyl)propan-2-one
CID 104793440
3-(2-fluoro-3-methoxyphenyl)-2-phenylpropan-1-amine
CID 82812600
4-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-amine
CID 104792644

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid?
The IUPAC name of 4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid (CID 104795873) is 4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid?
The canonical SMILES for 4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid is COc1cccc(CC(CCN)C(=O)O)c1F.
What is the InChIKey of 4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid?
The InChIKey is WFCPLYWJNUKMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-17-10-4-2-3-8(11(10)13)7-9(5-6-14)12(15)16/h2-4,9H,5-7,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid?
4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 104795873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).