(2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid

C9H16O6 — CID 14502856

IUPAC(2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid
SMILESCC(C)CC[C@](O)(C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C9H16O6/c1-5(2)3-4-9(15,8(13)14)6(10)7(11)12/h5-6,10,15H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t6-,9-/m1/s1
InChIKeyAKLHYVMLOPQIDT-HZGVNTEJSA-N
MW220.22 g/mol
LogP-0.32
Rot. Bonds6

About (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid

(2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid (PubChem CID 14502856) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid.

Molecular Properties

Compound Name(2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid
PubChem CID14502856
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid
SMILESCC(C)CC[C@](O)(C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C9H16O6/c1-5(2)3-4-9(15,8(13)14)6(10)7(11)12/h5-6,10,15H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t6-,9-/m1/s1
InChIKeyAKLHYVMLOPQIDT-HZGVNTEJSA-N
XLogP-0.32
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid?
The IUPAC name of (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid (CID 14502856) is (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid.
What is the SMILES notation for (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid?
The canonical SMILES for (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid is CC(C)CC[C@](O)(C(=O)O)[C@H](O)C(=O)O.
What is the InChIKey of (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid?
The InChIKey is AKLHYVMLOPQIDT-HZGVNTEJSA-N. The full InChI is InChI=1S/C9H16O6/c1-5(2)3-4-9(15,8(13)14)6(10)7(11)12/h5-6,10,15H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t6-,9-/m1/s1.
What are the key properties of (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid?
(2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid has a molecular weight of 220.22 g/mol, XLogP of -0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioic acid is sourced from PubChem (CID 14502856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).