2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid

C12H16FNO3 — CID 112518372

IUPAC2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
SMILESCCOc1ccc(CCC(N)C(=O)O)cc1F
InChIInChI=1S/C12H16FNO3/c1-2-17-11-6-4-8(7-9(11)13)3-5-10(14)12(15)16/h4,6-7,10H,2-3,5,14H2,1H3,(H,15,16)
InChIKeyUGWFPSZFUNAKOF-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.57
Rot. Bonds6

About 2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid

2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid (PubChem CID 112518372) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
PubChem CID112518372
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
SMILESCCOc1ccc(CCC(N)C(=O)O)cc1F
InChIInChI=1S/C12H16FNO3/c1-2-17-11-6-4-8(7-9(11)13)3-5-10(14)12(15)16/h4,6-7,10H,2-3,5,14H2,1H3,(H,15,16)
InChIKeyUGWFPSZFUNAKOF-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-(4-ethoxy-3-fluorophenyl)pentanoic acid
CID 115005524
2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 112518237
1-(4-ethoxy-3-fluorophenyl)pentan-3-amine
CID 112513194
2-amino-N-[(4-ethoxy-3-fluorophenyl)methyl]propanamide
CID 115152372
5-(4-ethoxy-3-fluorophenyl)pentan-2-amine
CID 116925039
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926908
1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene
CID 95440368
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
(2S)-2-amino-3-(3-ethoxy-2,6-difluorophenyl)propanoic acid
CID 95604286
N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide
CID 115167384

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid?
The IUPAC name of 2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid (CID 112518372) is 2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid?
The canonical SMILES for 2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid is CCOc1ccc(CCC(N)C(=O)O)cc1F.
What is the InChIKey of 2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid?
The InChIKey is UGWFPSZFUNAKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-2-17-11-6-4-8(7-9(11)13)3-5-10(14)12(15)16/h4,6-7,10H,2-3,5,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid?
2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid is sourced from PubChem (CID 112518372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).