(2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate

C11H12FNO4 — CID 44587874

IUPAC(2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate
SMILES[NH3+][C@H](C(=O)O)[C@H](Cc1cccc(F)c1)C(=O)[O-]
InChIInChI=1S/C11H12FNO4/c12-7-3-1-2-6(4-7)5-8(10(14)15)9(13)11(16)17/h1-4,8-9H,5,13H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyVDRLEVBGTHZLMQ-IUCAKERBSA-N
MW241.22 g/mol
LogP-1.57
Rot. Bonds5

About (2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate

(2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate (PubChem CID 44587874) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is (2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Name(2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate
PubChem CID44587874
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name(2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate
SMILES[NH3+][C@H](C(=O)O)[C@H](Cc1cccc(F)c1)C(=O)[O-]
InChIInChI=1S/C11H12FNO4/c12-7-3-1-2-6(4-7)5-8(10(14)15)9(13)11(16)17/h1-4,8-9H,5,13H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyVDRLEVBGTHZLMQ-IUCAKERBSA-N
XLogP-1.57
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate?
The IUPAC name of (2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate (CID 44587874) is (2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate.
What is the SMILES notation for (2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate?
The canonical SMILES for (2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate is [NH3+][C@H](C(=O)O)[C@H](Cc1cccc(F)c1)C(=O)[O-].
What is the InChIKey of (2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate?
The InChIKey is VDRLEVBGTHZLMQ-IUCAKERBSA-N. The full InChI is InChI=1S/C11H12FNO4/c12-7-3-1-2-6(4-7)5-8(10(14)15)9(13)11(16)17/h1-4,8-9H,5,13H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate?
(2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate has a molecular weight of 241.22 g/mol, XLogP of -1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate is sourced from PubChem (CID 44587874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).