methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate

C13H24O4S — CID 100958228

IUPACmethyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate
SMILESCOC(=O)[C@](C)(O)[C@@H](C(=O)SC(C)(C)C)C(C)C
InChIInChI=1S/C13H24O4S/c1-8(2)9(10(14)18-12(3,4)5)13(6,16)11(15)17-7/h8-9,16H,1-7H3/t9-,13-/m1/s1
InChIKeyAIWRPJDVQLHCNV-NOZJJQNGSA-N
MW276.40 g/mol
LogP2.24
Rot. Bonds4

About methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate

methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate (PubChem CID 100958228) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate
PubChem CID100958228
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Namemethyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate
SMILESCOC(=O)[C@](C)(O)[C@@H](C(=O)SC(C)(C)C)C(C)C
InChIInChI=1S/C13H24O4S/c1-8(2)9(10(14)18-12(3,4)5)13(6,16)11(15)17-7/h8-9,16H,1-7H3/t9-,13-/m1/s1
InChIKeyAIWRPJDVQLHCNV-NOZJJQNGSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate
CID 100958232
dimethyl 2,3-dihydroxy-2-methylbutanedioate
CID 22946220
dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate
CID 59873550
(2S)-2,3-dihydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 175112445
methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate
CID 10704961
methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate
CID 102319727
2-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-4-methylpentanoic acid
CID 21472782
methyl 2-methoxy-2,3-dimethylbutanoate
CID 59972485
methyl 3-hydroxy-3-methyl-2-propan-2-ylpentanoate
CID 62395625
methyl (2S,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 15609948
methyl (3S)-2-amino-3-hydroxy-2-methylbutanoate
CID 175060753
methyl 2-methyl-2-(3-methylbutan-2-ylamino)propanoate
CID 43726051

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate?
The IUPAC name of methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate (CID 100958228) is methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate.
What is the SMILES notation for methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate?
The canonical SMILES for methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate is COC(=O)[C@](C)(O)[C@@H](C(=O)SC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate?
The InChIKey is AIWRPJDVQLHCNV-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H24O4S/c1-8(2)9(10(14)18-12(3,4)5)13(6,16)11(15)17-7/h8-9,16H,1-7H3/t9-,13-/m1/s1.
What are the key properties of methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate?
methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate has a molecular weight of 276.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate is sourced from PubChem (CID 100958228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).