(2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid

C7H12O5 — CID 5488912

IUPAC(2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid
SMILESCC(C)[C@H](C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKeyRNQHMTFBUSSBJQ-WHFBIAKZSA-N
MW176.17 g/mol
LogP-0.21
Rot. Bonds4

About (2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid

(2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid (PubChem CID 5488912) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid
PubChem CID5488912
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid
SMILESCC(C)[C@H](C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKeyRNQHMTFBUSSBJQ-WHFBIAKZSA-N
XLogP-0.21
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic 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-hydroxy-3-propan-2-ylbutanedioic acid?
The IUPAC name of (2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid (CID 5488912) is (2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid.
What is the SMILES notation for (2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid?
The canonical SMILES for (2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid is CC(C)[C@H](C(=O)O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid?
The InChIKey is RNQHMTFBUSSBJQ-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid?
(2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid has a molecular weight of 176.17 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid is sourced from PubChem (CID 5488912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).