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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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).