2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid

C8H14O5 — CID 87479326

IUPAC2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid
SMILESCC[C@H](C)[C@H](O)C(C(=O)O)C(=O)O
InChIInChI=1S/C8H14O5/c1-3-4(2)6(9)5(7(10)11)8(12)13/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13)/t4-,6-/m0/s1
InChIKeyFHFLQGOSYHTCHW-NJGYIYPDSA-N
MW190.19 g/mol
LogP0.18
Rot. Bonds5

About 2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid

2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid (PubChem CID 87479326) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid.

Molecular Properties

Compound Name2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid
PubChem CID87479326
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid
SMILESCC[C@H](C)[C@H](O)C(C(=O)O)C(=O)O
InChIInChI=1S/C8H14O5/c1-3-4(2)6(9)5(7(10)11)8(12)13/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13)/t4-,6-/m0/s1
InChIKeyFHFLQGOSYHTCHW-NJGYIYPDSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-butan-2-yl]propanedioic acid
CID 51381327
2-butan-2-yl-3-oxopentanoic acid
CID 162254851
2-(1,2-dihydroxypropyl)propanedioic acid
CID 21198499
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
(2R,3S,4S)-2-hydroxy-3,4-dimethylhexanoic acid
CID 89397021
lithium;(2S,3S)-2-amino-3-methylpentanoic acid;hydride
CID 173147542
5-methylheptane-3,4-diol
CID 21486220
2-pentan-2-ylpropanedioic acid
CID 11469359
(2R,3S)-3-methyl-2-sulfanylpentanoic acid
CID 55302342
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
CID 15070778
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid?
The IUPAC name of 2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid (CID 87479326) is 2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid.
What is the SMILES notation for 2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid?
The canonical SMILES for 2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid is CC[C@H](C)[C@H](O)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid?
The InChIKey is FHFLQGOSYHTCHW-NJGYIYPDSA-N. The full InChI is InChI=1S/C8H14O5/c1-3-4(2)6(9)5(7(10)11)8(12)13/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13)/t4-,6-/m0/s1.
What are the key properties of 2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid?
2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic 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 2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid is sourced from PubChem (CID 87479326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).