(2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid

C12H22O5 — CID 170990525

IUPAC(2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](O)C(=O)O[C@H](C(=O)O)[C@H](C)CC
InChIInChI=1S/C12H22O5/c1-5-7(3)9(13)12(16)17-10(11(14)15)8(4)6-2/h7-10,13H,5-6H2,1-4H3,(H,14,15)/t7-,8-,9+,10+/m1/s1
InChIKeyUZEBQESVXKAZQC-IMSYWVGJSA-N
MW246.30 g/mol
LogP1.44
Rot. Bonds7

About (2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid

(2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid (PubChem CID 170990525) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid
PubChem CID170990525
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](O)C(=O)O[C@H](C(=O)O)[C@H](C)CC
InChIInChI=1S/C12H22O5/c1-5-7(3)9(13)12(16)17-10(11(14)15)8(4)6-2/h7-10,13H,5-6H2,1-4H3,(H,14,15)/t7-,8-,9+,10+/m1/s1
InChIKeyUZEBQESVXKAZQC-IMSYWVGJSA-N
XLogP1.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid (CID 170990525) is (2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid is CC[C@@H](C)[C@H](O)C(=O)O[C@H](C(=O)O)[C@H](C)CC.
What is the InChIKey of (2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid?
The InChIKey is UZEBQESVXKAZQC-IMSYWVGJSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-7(3)9(13)12(16)17-10(11(14)15)8(4)6-2/h7-10,13H,5-6H2,1-4H3,(H,14,15)/t7-,8-,9+,10+/m1/s1.
What are the key properties of (2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid?
(2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid has a molecular weight of 246.30 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2S,3R)-2-hydroxy-3-methylpentanoyl]oxy-3-methylpentanoic acid is sourced from PubChem (CID 170990525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).