N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

C18H26N2O3S — CID 91823111

IUPACN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCSCCC(CO)NC(=O)C(C(C)C)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H26N2O3S/c1-12(2)16(17(22)19-14(11-21)8-9-24-3)20-10-13-6-4-5-7-15(13)18(20)23/h4-7,12,14,16,21H,8-11H2,1-3H3,(H,19,22)
InChIKeyBUMVTAYWYCIKNM-UHFFFAOYSA-N
MW350.48 g/mol
LogP1.90
Rot. Bonds8

About N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (PubChem CID 91823111) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
PubChem CID91823111
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCSCCC(CO)NC(=O)C(C(C)C)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H26N2O3S/c1-12(2)16(17(22)19-14(11-21)8-9-24-3)20-10-13-6-4-5-7-15(13)18(20)23/h4-7,12,14,16,21H,8-11H2,1-3H3,(H,19,22)
InChIKeyBUMVTAYWYCIKNM-UHFFFAOYSA-N
XLogP1.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 91638341
(2S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 129490780
N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide
CID 124862337
(2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 99997019
(2R,3S)-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 100906507
(2S,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 124864895
3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20905682
N-(1-hydroxy-3-phenylpropan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 91638506
(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-2-ylethyl)butanamide
CID 71829770
(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-pyridin-3-ylbutanamide
CID 29131248
(2R)-N-(3-fluorophenyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688661
(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(3-propanoylphenyl)butanamide
CID 146107614

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The IUPAC name of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (CID 91823111) is N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.
What is the SMILES notation for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The canonical SMILES for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is CSCCC(CO)NC(=O)C(C(C)C)N1Cc2ccccc2C1=O.
What is the InChIKey of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The InChIKey is BUMVTAYWYCIKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-12(2)16(17(22)19-14(11-21)8-9-24-3)20-10-13-6-4-5-7-15(13)18(20)23/h4-7,12,14,16,21H,8-11H2,1-3H3,(H,19,22).
What are the key properties of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide has a molecular weight of 350.48 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is sourced from PubChem (CID 91823111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).