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

C22H26N2O3S — CID 91638341

IUPACN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
SMILESCSCCC(CO)NC(=O)C(Cc1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H26N2O3S/c1-28-12-11-18(15-25)23-21(26)20(13-16-7-3-2-4-8-16)24-14-17-9-5-6-10-19(17)22(24)27/h2-10,18,20,25H,11-15H2,1H3,(H,23,26)
InChIKeyFTJOPIZROIZAGB-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.48
Rot. Bonds9

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

N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide (PubChem CID 91638341) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
PubChem CID91638341
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
SMILESCSCCC(CO)NC(=O)C(Cc1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H26N2O3S/c1-28-12-11-18(15-25)23-21(26)20(13-16-7-3-2-4-8-16)24-14-17-9-5-6-10-19(17)22(24)27/h2-10,18,20,25H,11-15H2,1H3,(H,23,26)
InChIKeyFTJOPIZROIZAGB-UHFFFAOYSA-N
XLogP2.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 91823111
N-(1-hydroxy-3-phenylpropan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 91638506
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3-phenylpropyl)propanamide
CID 92688536
(2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide
CID 12800380
N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide
CID 124862337
N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20905614
N-[2-(diethylamino)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20905607
N-(furan-2-ylmethyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947979
ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate
CID 20862811
(2R)-N-(2,4-dimethylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688551
(2R)-2-(3-oxo-1H-isoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide
CID 92886577

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide (CID 91638341) is N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide is CSCCC(CO)NC(=O)C(Cc1ccccc1)N1Cc2ccccc2C1=O.
What is the InChIKey of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The InChIKey is FTJOPIZROIZAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-28-12-11-18(15-25)23-21(26)20(13-16-7-3-2-4-8-16)24-14-17-9-5-6-10-19(17)22(24)27/h2-10,18,20,25H,11-15H2,1H3,(H,23,26).
What are the key properties of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide has a molecular weight of 398.53 g/mol, XLogP of 2.48, 9 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)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 91638341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).