ethyl (2S)-2-hydroxy-4-phenylbutanoate

C12H16O3 — CID 10987483

IUPACethyl (2S)-2-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyZJYKSSGYDPNKQS-NSHDSACASA-N
MW208.26 g/mol
LogP1.54
Rot. Bonds5

About ethyl (2S)-2-hydroxy-4-phenylbutanoate

ethyl (2S)-2-hydroxy-4-phenylbutanoate (PubChem CID 10987483) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-4-phenylbutanoate
PubChem CID10987483
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl (2S)-2-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyZJYKSSGYDPNKQS-NSHDSACASA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2S)-2-hydroxy-4-phenylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-4-phenylbutanoate (CID 10987483) is ethyl (2S)-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-4-phenylbutanoate is CCOC(=O)[C@@H](O)CCc1ccccc1.
What is the InChIKey of ethyl (2S)-2-hydroxy-4-phenylbutanoate?
The InChIKey is ZJYKSSGYDPNKQS-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-4-phenylbutanoate?
ethyl (2S)-2-hydroxy-4-phenylbutanoate has a molecular weight of 208.26 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 10987483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).