ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate

C13H24O4S — CID 11414719

IUPACethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate
SMILESCCOC(=O)[C@H](O)[C@H](C(=O)SC(C)(C)C)C(C)C
InChIInChI=1S/C13H24O4S/c1-7-17-11(15)10(14)9(8(2)3)12(16)18-13(4,5)6/h8-10,14H,7H2,1-6H3/t9-,10-/m1/s1
InChIKeyLUIFQBYGOLREIE-NXEZZACHSA-N
MW276.40 g/mol
LogP2.24
Rot. Bonds5

About ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate

ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate (PubChem CID 11414719) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate
PubChem CID11414719
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Nameethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate
SMILESCCOC(=O)[C@H](O)[C@H](C(=O)SC(C)(C)C)C(C)C
InChIInChI=1S/C13H24O4S/c1-7-17-11(15)10(14)9(8(2)3)12(16)18-13(4,5)6/h8-10,14H,7H2,1-6H3/t9-,10-/m1/s1
InChIKeyLUIFQBYGOLREIE-NXEZZACHSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

Ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 134918367
ethyl (2R)-4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 12026221
ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
CID 12026222
methyl (2S)-4-ethylsulfanyl-2-hydroxy-4-oxo-2-propan-2-ylbutanoate
CID 15626370
ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate
CID 101214568
methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate
CID 102427237
methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
CID 134930714
methyl (2S,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
CID 134931363
methyl (2S,3R)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
CID 134931365
methyl (2R)-2-[(2S)-1-ethylsulfanyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanoate
CID 134931699
methyl (2R,3S)-4-ethylsulfanyl-2-hydroxy-3-methyl-4-oxo-2-propan-2-ylbutanoate
CID 134931700
methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
CID 134995474

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate?
The IUPAC name of ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate (CID 11414719) is ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate.
What is the SMILES notation for ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate?
The canonical SMILES for ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate is CCOC(=O)[C@H](O)[C@H](C(=O)SC(C)(C)C)C(C)C.
What is the InChIKey of ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate?
The InChIKey is LUIFQBYGOLREIE-NXEZZACHSA-N. The full InChI is InChI=1S/C13H24O4S/c1-7-17-11(15)10(14)9(8(2)3)12(16)18-13(4,5)6/h8-10,14H,7H2,1-6H3/t9-,10-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate?
ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate has a molecular weight of 276.40 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate is sourced from PubChem (CID 11414719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).