(2S)-2-benzyl-2-hydroxybutanedioic acid

C11H12O5 — CID 21152552

IUPAC(2S)-2-benzyl-2-hydroxybutanedioic acid
SMILESO=C(O)C[C@@](O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/t11-/m0/s1
InChIKeyZNAJIKYTBCGAQQ-NSHDSACASA-N
MW224.21 g/mol
LogP0.52
Rot. Bonds5

About (2S)-2-benzyl-2-hydroxybutanedioic acid

(2S)-2-benzyl-2-hydroxybutanedioic acid (PubChem CID 21152552) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (2S)-2-benzyl-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-2-hydroxybutanedioic acid
PubChem CID21152552
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(2S)-2-benzyl-2-hydroxybutanedioic acid
SMILESO=C(O)C[C@@](O)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/t11-/m0/s1
InChIKeyZNAJIKYTBCGAQQ-NSHDSACASA-N
XLogP0.52
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 ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-hydroxybutanedioic acid?
The IUPAC name of (2S)-2-benzyl-2-hydroxybutanedioic acid (CID 21152552) is (2S)-2-benzyl-2-hydroxybutanedioic acid.
What is the SMILES notation for (2S)-2-benzyl-2-hydroxybutanedioic acid?
The canonical SMILES for (2S)-2-benzyl-2-hydroxybutanedioic acid is O=C(O)C[C@@](O)(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-2-hydroxybutanedioic acid?
The InChIKey is ZNAJIKYTBCGAQQ-NSHDSACASA-N. The full InChI is InChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-benzyl-2-hydroxybutanedioic acid?
(2S)-2-benzyl-2-hydroxybutanedioic acid has a molecular weight of 224.21 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-hydroxybutanedioic acid is sourced from PubChem (CID 21152552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).