(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
3-(3-fluorophenyl)-2-phosphonopropanoic acid
CID 152753781
(2R,3S)-3-azaniumyl-4-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoate
CID 86307458
1-(3-fluorophenyl)-3-(4-fluorophenyl)propan-2-ol
CID 60798027
[(2R)-3-(3-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7020806
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
(2R)-2-amino-3-(3-fluorophenyl)propanoic acid;(2R)-3-(3-fluorophenyl)-2-hydroxypropanoic acid
CID 158153122
2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
CID 83969897
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413

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).