2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid

C14H17F4NO2 — CID 174498022

IUPAC2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid
SMILESCCC(CC(N)C(=O)O)C(C)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C14H17F4NO2/c1-3-7(4-10(19)14(20)21)6(2)8-5-9(15)12(17)13(18)11(8)16/h5-7,10H,3-4,19H2,1-2H3,(H,20,21)
InChIKeyJRLSXWHRJASFIE-UHFFFAOYSA-N
MW307.29 g/mol
LogP3.17
Rot. Bonds6

About 2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid

2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid (PubChem CID 174498022) has the molecular formula C14H17F4NO2 and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid.

Molecular Properties

Compound Name2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid
PubChem CID174498022
Molecular FormulaC14H17F4NO2
Molecular Weight307.29 g/mol
Exact Mass307.12
IUPAC Name2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid
SMILESCCC(CC(N)C(=O)O)C(C)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C14H17F4NO2/c1-3-7(4-10(19)14(20)21)6(2)8-5-9(15)12(17)13(18)11(8)16/h5-7,10H,3-4,19H2,1-2H3,(H,20,21)
InChIKeyJRLSXWHRJASFIE-UHFFFAOYSA-N
XLogP3.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-ethyl-5-(2,3,4-trihydroxyphenyl)hexanoic acid
CID 174497866
(2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid
CID 167713944
2-amino-2-(5-ethyl-2,3-difluorophenyl)acetic acid
CID 117306246
2-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 22134602
(2S)-2-amino-4-(2-aminoethyl)-5-methylhexanoic acid
CID 174848789
(2R,4R)-2-amino-4-fluoropentanoic acid
CID 55283897
2-amino-4-methyl-4,5-ditritiopentanoic acid
CID 13000951
2-amino-1-(2,3,4,5-tetrafluorophenyl)ethanol
CID 18627999
(1S)-1-(2,3,4,5-tetrafluorophenyl)ethane-1,2-diamine
CID 66516916
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359429
2-(2,3,5,6-tetrafluorophenyl)butanoic acid
CID 130134734

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid?
The IUPAC name of 2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid (CID 174498022) is 2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid.
What is the SMILES notation for 2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid?
The canonical SMILES for 2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid is CCC(CC(N)C(=O)O)C(C)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid?
The InChIKey is JRLSXWHRJASFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO2/c1-3-7(4-10(19)14(20)21)6(2)8-5-9(15)12(17)13(18)11(8)16/h5-7,10H,3-4,19H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid?
2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid has a molecular weight of 307.29 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid is sourced from PubChem (CID 174498022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).