(2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate

C7H10O5-2 — CID 6857402

IUPAC(2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate
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)/p-2/t4-,5+/m0/s1
InChIKeyRNQHMTFBUSSBJQ-CRCLSJGQSA-L
MW174.15 g/mol
LogP-2.88
Rot. Bonds4

About (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate

(2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate (PubChem CID 6857402) has the molecular formula C7H10O5-2 and a molecular weight of 174.15 g/mol. Its IUPAC name is (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate.

Molecular Properties

Compound Name(2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate
PubChem CID6857402
Molecular FormulaC7H10O5-2
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate
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)/p-2/t4-,5+/m0/s1
InChIKeyRNQHMTFBUSSBJQ-CRCLSJGQSA-L
XLogP-2.88
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-2.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate?
The IUPAC name of (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate (CID 6857402) is (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate.
What is the SMILES notation for (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate?
The canonical SMILES for (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate is CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].
What is the InChIKey of (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate?
The InChIKey is RNQHMTFBUSSBJQ-CRCLSJGQSA-L. 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)/p-2/t4-,5+/m0/s1.
What are the key properties of (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate?
(2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate has a molecular weight of 174.15 g/mol, XLogP of -2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioate is sourced from PubChem (CID 6857402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).