(2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid

C8H12O5 — CID 22885482

IUPAC(2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid
SMILESCC(C)=C[C@@H](C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C8H12O5/c1-4(2)3-5(7(10)11)6(9)8(12)13/h3,5-6,9H,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1
InChIKeyVKFHMDPWUOTLAA-RITPCOANSA-N
MW188.18 g/mol
LogP0.10
Rot. Bonds4

About (2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid

(2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid (PubChem CID 22885482) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid
PubChem CID22885482
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid
SMILESCC(C)=C[C@@H](C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C8H12O5/c1-4(2)3-5(7(10)11)6(9)8(12)13/h3,5-6,9H,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1
InChIKeyVKFHMDPWUOTLAA-RITPCOANSA-N
XLogP0.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic 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,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid?
The IUPAC name of (2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid (CID 22885482) is (2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid?
The canonical SMILES for (2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid is CC(C)=C[C@@H](C(=O)O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid?
The InChIKey is VKFHMDPWUOTLAA-RITPCOANSA-N. The full InChI is InChI=1S/C8H12O5/c1-4(2)3-5(7(10)11)6(9)8(12)13/h3,5-6,9H,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid?
(2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid has a molecular weight of 188.18 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid is sourced from PubChem (CID 22885482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).