(2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid

C11H14FNO3 — CID 58987438

IUPAC(2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid
SMILESCc1cc(F)ccc1OCC[C@H](N)C(=O)O
InChIInChI=1S/C11H14FNO3/c1-7-6-8(12)2-3-10(7)16-5-4-9(13)11(14)15/h2-3,6,9H,4-5,13H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyYMWVISVGDJSREN-VIFPVBQESA-N
MW227.24 g/mol
LogP1.31
Rot. Bonds5

About (2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid

(2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid (PubChem CID 58987438) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is (2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid
PubChem CID58987438
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name(2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid
SMILESCc1cc(F)ccc1OCC[C@H](N)C(=O)O
InChIInChI=1S/C11H14FNO3/c1-7-6-8(12)2-3-10(7)16-5-4-9(13)11(14)15/h2-3,6,9H,4-5,13H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyYMWVISVGDJSREN-VIFPVBQESA-N
XLogP1.31
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(3-fluorophenoxy)butanoic acid
CID 63039916
2-amino-4-(2,4-difluorophenoxy)butanamide
CID 63038942
5-(4-fluoro-2-methylphenoxy)pentan-2-one
CID 59148010
methyl 2-amino-4-(2,5-difluorophenoxy)butanoate
CID 63273139
4-fluoro-2-methyl-1-(4-methylpentoxy)benzene
CID 83168738
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221
2-amino-4-(2-propan-2-ylphenoxy)butanoic acid
CID 63039168
6-(4-fluoro-2-methylphenoxy)hexan-3-one
CID 106802146
2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 112518237
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
2-amino-4-(2-tert-butyl-4-methoxyphenoxy)butanoic acid
CID 63039139
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid (CID 58987438) is (2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid is Cc1cc(F)ccc1OCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid?
The InChIKey is YMWVISVGDJSREN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14FNO3/c1-7-6-8(12)2-3-10(7)16-5-4-9(13)11(14)15/h2-3,6,9H,4-5,13H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid?
(2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid is sourced from PubChem (CID 58987438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).