(3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid

C11H23NO3S — CID 53487571

IUPAC(3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid
SMILESCC(C)[C@@](C)(CC(=O)O)NS(=O)C(C)(C)C
InChIInChI=1S/C11H23NO3S/c1-8(2)11(6,7-9(13)14)12-16(15)10(3,4)5/h8,12H,7H2,1-6H3,(H,13,14)/t11-,16?/m1/s1
InChIKeyIFTRNMSBUQSSLO-ZVDHGWRTSA-N
MW249.38 g/mol
LogP1.93
Rot. Bonds5

About (3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid

(3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid (PubChem CID 53487571) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is (3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid
PubChem CID53487571
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name(3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid
SMILESCC(C)[C@@](C)(CC(=O)O)NS(=O)C(C)(C)C
InChIInChI=1S/C11H23NO3S/c1-8(2)11(6,7-9(13)14)12-16(15)10(3,4)5/h8,12H,7H2,1-6H3,(H,13,14)/t11-,16?/m1/s1
InChIKeyIFTRNMSBUQSSLO-ZVDHGWRTSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dimethylheptan-3-yl)-2-methylpropane-2-sulfinamide
CID 134975752
(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
CID 59627207
(3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid
CID 11031847
3-amino-3,4-dimethylpentanoic acid
CID 53414110
(R)-N-[(2R)-butan-2-yl]-2-methylpropane-2-sulfinamide
CID 135056564
3,4,5,5-tetramethyl-3-propan-2-ylhexanoic acid;yttrium
CID 161151978
(3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid
CID 122538234
methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate
CID 87760260
(3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid
CID 153423259
3-hydroxy-4,4-dimethyl-3-propan-2-ylpentanoic acid
CID 83697497
3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid
CID 175043512
(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid
CID 126569884

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid?
The IUPAC name of (3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid (CID 53487571) is (3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid.
What is the SMILES notation for (3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid?
The canonical SMILES for (3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid is CC(C)[C@@](C)(CC(=O)O)NS(=O)C(C)(C)C.
What is the InChIKey of (3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid?
The InChIKey is IFTRNMSBUQSSLO-ZVDHGWRTSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-8(2)11(6,7-9(13)14)12-16(15)10(3,4)5/h8,12H,7H2,1-6H3,(H,13,14)/t11-,16?/m1/s1.
What are the key properties of (3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid?
(3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid has a molecular weight of 249.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid is sourced from PubChem (CID 53487571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).