(2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one

C22H38N2OS — CID 177273333

IUPAC(2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)Cc1cccc(CSC[C@H](NC(C)(C)C)C(=O)C(C)(C)C)n1
InChIInChI=1S/C22H38N2OS/c1-20(2,3)13-16-11-10-12-17(23-16)14-26-15-18(24-22(7,8)9)19(25)21(4,5)6/h10-12,18,24H,13-15H2,1-9H3/t18-/m0/s1
InChIKeyICMWLFTVLICFEK-SFHVURJKSA-N
MW378.63 g/mol
LogP5.28
Rot. Bonds7

About (2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one

(2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one (PubChem CID 177273333) has the molecular formula C22H38N2OS and a molecular weight of 378.63 g/mol. Its IUPAC name is (2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name(2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one
PubChem CID177273333
Molecular FormulaC22H38N2OS
Molecular Weight378.63 g/mol
Exact Mass378.27
IUPAC Name(2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)Cc1cccc(CSC[C@H](NC(C)(C)C)C(=O)C(C)(C)C)n1
InChIInChI=1S/C22H38N2OS/c1-20(2,3)13-16-11-10-12-17(23-16)14-26-15-18(24-22(7,8)9)19(25)21(4,5)6/h10-12,18,24H,13-15H2,1-9H3/t18-/m0/s1
InChIKeyICMWLFTVLICFEK-SFHVURJKSA-N
XLogP5.28
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one?
The IUPAC name of (2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one (CID 177273333) is (2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one.
What is the SMILES notation for (2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one?
The canonical SMILES for (2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one is CC(C)(C)Cc1cccc(CSC[C@H](NC(C)(C)C)C(=O)C(C)(C)C)n1.
What is the InChIKey of (2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one?
The InChIKey is ICMWLFTVLICFEK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H38N2OS/c1-20(2,3)13-16-11-10-12-17(23-16)14-26-15-18(24-22(7,8)9)19(25)21(4,5)6/h10-12,18,24H,13-15H2,1-9H3/t18-/m0/s1.
What are the key properties of (2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one?
(2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one has a molecular weight of 378.63 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(tert-butylamino)-1-[[6-(2,2-dimethylpropyl)-2-pyridinyl]methylsulfanyl]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 177273333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).