tert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate

C10H20O4 — CID 11264174

IUPACtert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate
SMILESC[C@H](C(=O)OC(C)(C)C)[C@@H](O)CCO
InChIInChI=1S/C10H20O4/c1-7(8(12)5-6-11)9(13)14-10(2,3)4/h7-8,11-12H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyXZWGJXAHJVHHOU-YUMQZZPRSA-N
MW204.27 g/mol
LogP0.71
Rot. Bonds4

About tert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate

tert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate (PubChem CID 11264174) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate
PubChem CID11264174
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Nametert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate
SMILESC[C@H](C(=O)OC(C)(C)C)[C@@H](O)CCO
InChIInChI=1S/C10H20O4/c1-7(8(12)5-6-11)9(13)14-10(2,3)4/h7-8,11-12H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyXZWGJXAHJVHHOU-YUMQZZPRSA-N
XLogP0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 3-hydroxyglutarate
CID 96259
Sitophilate
CID 3082696
Ethyl 3-hydroxy-2,2,4-trimethylpentanoate
CID 244177
Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester
CID 536397
Tert-butyl 3-(hydroxymethyl)cyclobutane-1-carboxylate
CID 60160581
Diethyl 3-hydroxy-3-methylglutarate
CID 3018443
3-Hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid
CID 46231575
Ethyl 3-hydroxy-4-methylpentanoate
CID 551507
Methyl 3-hydroxy-2,4-dimethylpentanoate
CID 12418717
rac-(1R,2R)-2-(tert-butoxy)cyclobutane-1-carboxylic acid
CID 165981547
Diisopropyl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate
CID 71300278
2-Pentyl 3-hydroxy-2-methylpentanoate
CID 85956686

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate?
The IUPAC name of tert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate (CID 11264174) is tert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate?
The canonical SMILES for tert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate is C[C@H](C(=O)OC(C)(C)C)[C@@H](O)CCO.
What is the InChIKey of tert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate?
The InChIKey is XZWGJXAHJVHHOU-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20O4/c1-7(8(12)5-6-11)9(13)14-10(2,3)4/h7-8,11-12H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate?
tert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate has a molecular weight of 204.27 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3,5-dihydroxy-2-methylpentanoate is sourced from PubChem (CID 11264174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).