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

C12H25NO4S — CID 102319727

IUPACmethyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate
SMILESCOC(=O)[C@](C)(O)[C@H](NS(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C12H25NO4S/c1-8(2)9(12(6,15)10(14)17-7)13-18(16)11(3,4)5/h8-9,13,15H,1-7H3/t9-,12-,18?/m1/s1
InChIKeyWJYUOFZBPVIROQ-CJQIZWAQSA-N
MW279.40 g/mol
LogP0.99
Rot. Bonds5

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

methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate (PubChem CID 102319727) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate
PubChem CID102319727
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Namemethyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate
SMILESCOC(=O)[C@](C)(O)[C@H](NS(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C12H25NO4S/c1-8(2)9(12(6,15)10(14)17-7)13-18(16)11(3,4)5/h8-9,13,15H,1-7H3/t9-,12-,18?/m1/s1
InChIKeyWJYUOFZBPVIROQ-CJQIZWAQSA-N
XLogP0.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-3,3-dimethylbutan-2-yl]-2-methylpropane-2-sulfinamide
CID 102403460
(3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide
CID 11266332
dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate
CID 59873550
(2S)-2,3-dihydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 175112445
dimethyl 2,3-dihydroxy-2-methylbutanedioate
CID 22946220
ethyl (2S)-2-[[(R)-tert-butylsulfinyl]amino]propanoate
CID 10751477
methyl (2R,3S)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2,4-dimethylpentanoate
CID 100958228
methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 71664952
2-methyl-N-[(3S)-2-methylpentan-3-yl]propane-2-sulfinamide
CID 101468580
methyl 3-(dimethylamino)-2,2,4,4-tetramethylpentanoate
CID 116910331
methyl (2R,3S)-3-(dimethylcarbamoyl)-2-hydroxy-2,5-dimethylhexanoate
CID 135057161
2-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-4-methylpentanoic acid
CID 21472782

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate?
The IUPAC name of methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate (CID 102319727) is methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate.
What is the SMILES notation for methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate?
The canonical SMILES for methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate is COC(=O)[C@](C)(O)[C@H](NS(=O)C(C)(C)C)C(C)C.
What is the InChIKey of methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate?
The InChIKey is WJYUOFZBPVIROQ-CJQIZWAQSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-8(2)9(12(6,15)10(14)17-7)13-18(16)11(3,4)5/h8-9,13,15H,1-7H3/t9-,12-,18?/m1/s1.
What are the key properties of methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate?
methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate has a molecular weight of 279.40 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate is sourced from PubChem (CID 102319727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).