(2S,3R)-2-benzyl-3-hydroxybutanedioic acid

C11H12O5 — CID 10944089

IUPAC(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/t8-,9+/m0/s1
InChIKeySDRCJDXJFGYTRZ-DTWKUNHWSA-N
MW224.21 g/mol
LogP0.38
Rot. Bonds5

About (2S,3R)-2-benzyl-3-hydroxybutanedioic acid

(2S,3R)-2-benzyl-3-hydroxybutanedioic acid (PubChem CID 10944089) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
PubChem CID10944089
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/t8-,9+/m0/s1
InChIKeySDRCJDXJFGYTRZ-DTWKUNHWSA-N
XLogP0.38
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-2-benzyl-3-hydroxybutanedioic acid 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

3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
2-benzyl-3-iodobutanedioic acid
CID 18967028
2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
CID 21364662
(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
(2S,3S)-2-benzyl-3-hydroxy-4-phenylmethoxybutanoic acid
CID 10566133
(3S)-2-benzyl-3-(methylamino)butanedioic acid
CID 54550537
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
2-benzyl-3-sulfanylpentanoic acid
CID 22648793
sodium;hydride;2-hydroxy-3-phenylpropanoic acid
CID 173185606
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-3-hydroxybutanedioic acid?
The IUPAC name of (2S,3R)-2-benzyl-3-hydroxybutanedioic acid (CID 10944089) is (2S,3R)-2-benzyl-3-hydroxybutanedioic acid.
What is the SMILES notation for (2S,3R)-2-benzyl-3-hydroxybutanedioic acid?
The canonical SMILES for (2S,3R)-2-benzyl-3-hydroxybutanedioic acid is O=C(O)[C@@H](Cc1ccccc1)[C@@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-2-benzyl-3-hydroxybutanedioic acid?
The InChIKey is SDRCJDXJFGYTRZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/t8-,9+/m0/s1.
What are the key properties of (2S,3R)-2-benzyl-3-hydroxybutanedioic acid?
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid has a molecular weight of 224.21 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-3-hydroxybutanedioic acid is sourced from PubChem (CID 10944089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).