[(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium

C11H15FNO2+ — CID 91928909

IUPAC[(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium
SMILES[NH3+][C@H](CF)[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C11H14FNO2/c12-7-10(13)9(6-11(14)15)8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)/p+1/t9-,10+/m0/s1
InChIKeyAAUAOUBSUMPGRM-VHSXEESVSA-O
MW212.24 g/mol
LogP0.82
Rot. Bonds5

About [(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium

[(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium (PubChem CID 91928909) has the molecular formula C11H15FNO2+ and a molecular weight of 212.24 g/mol. Its IUPAC name is [(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium
PubChem CID91928909
Molecular FormulaC11H15FNO2+
Molecular Weight212.24 g/mol
Exact Mass212.11
IUPAC Name[(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium
SMILES[NH3+][C@H](CF)[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C11H14FNO2/c12-7-10(13)9(6-11(14)15)8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)/p+1/t9-,10+/m0/s1
InChIKeyAAUAOUBSUMPGRM-VHSXEESVSA-O
XLogP0.82
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-methyl-3-phenylpentanoic acid
CID 3249521
3,4-diphenylhexanoic acid
CID 153127747
(2S,3S)-2-amino-3-phenylpentanedioic acid
CID 907743
2-phenylbutanedioic acid
CID 161009404
4-(methylamino)-3-phenylpentanoic acid;hydrochloride
CID 13300364
europium;tris(2-phenylbutanedioic acid)
CID 156846982
4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid
CID 12834969
3-chloro-3-phenylpropanoic acid
CID 22742526
(2S,3R)-2-azaniumyl-3-phenylpentanedioate
CID 7086103
(3S)-3-phenylpent-4-enoic acid
CID 92981953
5-(4-fluorophenyl)-4-oxo-3-phenylpentanoic acid
CID 19982758
4-oxo-3-phenyl-5-sulfanylpentanoic acid
CID 57219313

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium (CID 91928909) is [(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium is [NH3+][C@H](CF)[C@@H](CC(=O)O)c1ccccc1.
What is the InChIKey of [(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium?
The InChIKey is AAUAOUBSUMPGRM-VHSXEESVSA-O. The full InChI is InChI=1S/C11H14FNO2/c12-7-10(13)9(6-11(14)15)8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)/p+1/t9-,10+/m0/s1.
What are the key properties of [(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium?
[(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium has a molecular weight of 212.24 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium is sourced from PubChem (CID 91928909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).