N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C18H28N2O3S — CID 95972038

IUPACN-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)N(C)CC[C@@H](C)O
InChIInChI=1S/C18H28N2O3S/c1-13-6-5-7-15(12-13)17(22)19-16(9-11-24-4)18(23)20(3)10-8-14(2)21/h5-7,12,14,16,21H,8-11H2,1-4H3,(H,19,22)/t14-,16+/m1/s1
InChIKeyQOKUZFRELZRPRF-ZBFHGGJFSA-N
MW352.50 g/mol
LogP2.08
Rot. Bonds9

About N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 95972038) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID95972038
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)N(C)CC[C@@H](C)O
InChIInChI=1S/C18H28N2O3S/c1-13-6-5-7-15(12-13)17(22)19-16(9-11-24-4)18(23)20(3)10-8-14(2)21/h5-7,12,14,16,21H,8-11H2,1-4H3,(H,19,22)/t14-,16+/m1/s1
InChIKeyQOKUZFRELZRPRF-ZBFHGGJFSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide with MolForge

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Related Compounds

3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
3-methyl-N-[(2R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 94330211
[2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982833
[2-(butan-2-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 42903335
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
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N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
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N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
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3-methyl-N-[(2S)-1-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 135877063
3-methyl-N-[(2R)-1-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 135877062
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 95972038) is N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)N(C)CC[C@@H](C)O.
What is the InChIKey of N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is QOKUZFRELZRPRF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-13-6-5-7-15(12-13)17(22)19-16(9-11-24-4)18(23)20(3)10-8-14(2)21/h5-7,12,14,16,21H,8-11H2,1-4H3,(H,19,22)/t14-,16+/m1/s1.
What are the key properties of N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 352.50 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 95972038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).