(2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid

C8H14O5 — CID 59483290

IUPAC(2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid
SMILESCC[C@H](C)[C@H](C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C8H14O5/c1-3-4(2)5(7(10)11)6(9)8(12)13/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13)/t4-,5-,6+/m0/s1
InChIKeyRRRPDHINDHOEFA-HCWXCVPCSA-N
MW190.19 g/mol
LogP0.18
Rot. Bonds5

About (2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid

(2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid (PubChem CID 59483290) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is (2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid
PubChem CID59483290
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name(2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid
SMILESCC[C@H](C)[C@H](C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C8H14O5/c1-3-4(2)5(7(10)11)6(9)8(12)13/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13)/t4-,5-,6+/m0/s1
InChIKeyRRRPDHINDHOEFA-HCWXCVPCSA-N
XLogP0.18
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid?
The IUPAC name of (2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid (CID 59483290) is (2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid.
What is the SMILES notation for (2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid?
The canonical SMILES for (2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid is CC[C@H](C)[C@H](C(=O)O)[C@@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid?
The InChIKey is RRRPDHINDHOEFA-HCWXCVPCSA-N. The full InChI is InChI=1S/C8H14O5/c1-3-4(2)5(7(10)11)6(9)8(12)13/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13)/t4-,5-,6+/m0/s1.
What are the key properties of (2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid?
(2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid has a molecular weight of 190.19 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2S)-butan-2-yl]-3-hydroxybutanedioic acid is sourced from PubChem (CID 59483290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).