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

C7H12O5 — CID 5280523

IUPAC(2S)-2-hydroxy-2-propan-2-ylbutanedioic acid
SMILESCC(C)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1
InChIKeyBITYXLXUCSKTJS-ZETCQYMHSA-N
MW176.17 g/mol
LogP-0.07
Rot. Bonds4

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

(2S)-2-hydroxy-2-propan-2-ylbutanedioic acid (PubChem CID 5280523) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-propan-2-ylbutanedioic acid
PubChem CID5280523
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(2S)-2-hydroxy-2-propan-2-ylbutanedioic acid
SMILESCC(C)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1
InChIKeyBITYXLXUCSKTJS-ZETCQYMHSA-N
XLogP-0.07
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 ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid?
The IUPAC name of (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid (CID 5280523) is (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid?
The canonical SMILES for (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid is CC(C)[C@@](O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid?
The InChIKey is BITYXLXUCSKTJS-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid?
(2S)-2-hydroxy-2-propan-2-ylbutanedioic acid has a molecular weight of 176.17 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid is sourced from PubChem (CID 5280523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).