(2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid

C10H8F5NO2 — CID 11358659

IUPAC(2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
SMILESN[C@@H](CCc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C10H8F5NO2/c11-5-3(1-2-4(16)10(17)18)6(12)8(14)9(15)7(5)13/h4H,1-2,16H2,(H,17,18)/t4-/m0/s1
InChIKeyQHMQLPKRJAKOBI-BYPYZUCNSA-N
MW269.17 g/mol
LogP1.73
Rot. Bonds4

About (2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid

(2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid (PubChem CID 11358659) has the molecular formula C10H8F5NO2 and a molecular weight of 269.17 g/mol. Its IUPAC name is (2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
PubChem CID11358659
Molecular FormulaC10H8F5NO2
Molecular Weight269.17 g/mol
Exact Mass269.05
IUPAC Name(2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
SMILESN[C@@H](CCc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C10H8F5NO2/c11-5-3(1-2-4(16)10(17)18)6(12)8(14)9(15)7(5)13/h4H,1-2,16H2,(H,17,18)/t4-/m0/s1
InChIKeyQHMQLPKRJAKOBI-BYPYZUCNSA-N
XLogP1.73
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid (CID 11358659) is (2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid is N[C@@H](CCc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The InChIKey is QHMQLPKRJAKOBI-BYPYZUCNSA-N. The full InChI is InChI=1S/C10H8F5NO2/c11-5-3(1-2-4(16)10(17)18)6(12)8(14)9(15)7(5)13/h4H,1-2,16H2,(H,17,18)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
(2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid has a molecular weight of 269.17 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid is sourced from PubChem (CID 11358659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).