(2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one

C21H48N2O2S — CID 159220512

IUPAC(2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one
SMILESC.C.CC(C)C[C@@]1(C)COC(=O)N1.CC(C)C[C@](C)(N)CSC(C)(C)C
InChIInChI=1S/C11H25NS.C8H15NO2.2CH4/c1-9(2)7-11(6,12)8-13-10(3,4)5;1-6(2)4-8(3)5-11-7(10)9-8;;/h9H,7-8,12H2,1-6H3;6H,4-5H2,1-3H3,(H,9,10);2*1H4/t11-;8-;;/m00../s1
InChIKeyKRPVCCQUUGLXQO-VBZBFRRBSA-N
MW392.69 g/mol
LogP6.08
Rot. Bonds6

About (2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one

(2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one (PubChem CID 159220512) has the molecular formula C21H48N2O2S and a molecular weight of 392.69 g/mol. Its IUPAC name is (2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one
PubChem CID159220512
Molecular FormulaC21H48N2O2S
Molecular Weight392.69 g/mol
Exact Mass392.34
IUPAC Name(2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one
SMILESC.C.CC(C)C[C@@]1(C)COC(=O)N1.CC(C)C[C@](C)(N)CSC(C)(C)C
InChIInChI=1S/C11H25NS.C8H15NO2.2CH4/c1-9(2)7-11(6,12)8-13-10(3,4)5;1-6(2)4-8(3)5-11-7(10)9-8;;/h9H,7-8,12H2,1-6H3;6H,4-5H2,1-3H3,(H,9,10);2*1H4/t11-;8-;;/m00../s1
InChIKeyKRPVCCQUUGLXQO-VBZBFRRBSA-N
XLogP6.08
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.69
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one?
The IUPAC name of (2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one (CID 159220512) is (2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one is C.C.CC(C)C[C@@]1(C)COC(=O)N1.CC(C)C[C@](C)(N)CSC(C)(C)C.
What is the InChIKey of (2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one?
The InChIKey is KRPVCCQUUGLXQO-VBZBFRRBSA-N. The full InChI is InChI=1S/C11H25NS.C8H15NO2.2CH4/c1-9(2)7-11(6,12)8-13-10(3,4)5;1-6(2)4-8(3)5-11-7(10)9-8;;/h9H,7-8,12H2,1-6H3;6H,4-5H2,1-3H3,(H,9,10);2*1H4/t11-;8-;;/m00../s1.
What are the key properties of (2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one?
(2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one has a molecular weight of 392.69 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine;methane;(4S)-4-methyl-4-(2-methylpropyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 159220512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).