(2S,3S)-2,3-dibenzylbutanedioic acid

C18H18O4 — CID 59100334

IUPAC(2S,3S)-2,3-dibenzylbutanedioic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H18O4/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)/t15-,16-/m0/s1
InChIKeyUUTKSMWBUAJELT-HOTGVXAUSA-N
MW298.34 g/mol
LogP2.87
Rot. Bonds7

About (2S,3S)-2,3-dibenzylbutanedioic acid

(2S,3S)-2,3-dibenzylbutanedioic acid (PubChem CID 59100334) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzylbutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzylbutanedioic acid
PubChem CID59100334
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(2S,3S)-2,3-dibenzylbutanedioic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H18O4/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)/t15-,16-/m0/s1
InChIKeyUUTKSMWBUAJELT-HOTGVXAUSA-N
XLogP2.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-2,3-dibenzylbutanedioic acid 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 (2S,3S)-2,3-dibenzylbutanedioic acid?
The IUPAC name of (2S,3S)-2,3-dibenzylbutanedioic acid (CID 59100334) is (2S,3S)-2,3-dibenzylbutanedioic acid.
What is the SMILES notation for (2S,3S)-2,3-dibenzylbutanedioic acid?
The canonical SMILES for (2S,3S)-2,3-dibenzylbutanedioic acid is O=C(O)[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-dibenzylbutanedioic acid?
The InChIKey is UUTKSMWBUAJELT-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18O4/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2,3-dibenzylbutanedioic acid?
(2S,3S)-2,3-dibenzylbutanedioic acid has a molecular weight of 298.34 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzylbutanedioic acid is sourced from PubChem (CID 59100334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).