N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide

C20H23FN2O3S — CID 2650026

IUPACN-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H23FN2O3S/c1-26-17-9-5-15(6-10-17)19(24)23-18(11-12-27-2)20(25)22-13-14-3-7-16(21)8-4-14/h3-10,18H,11-13H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyFTCSWJJTJBNPDA-SFHVURJKSA-N
MW390.48 g/mol
LogP3.00
Rot. Bonds9

About N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide

N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 2650026) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
PubChem CID2650026
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC NameN-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H23FN2O3S/c1-26-17-9-5-15(6-10-17)19(24)23-18(11-12-27-2)20(25)22-13-14-3-7-16(21)8-4-14/h3-10,18H,11-13H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyFTCSWJJTJBNPDA-SFHVURJKSA-N
XLogP3.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
4-methoxy-N-[(2R)-1-[(2-methylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9104470
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7341093
N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55339372
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
N-[(2R)-1-[2-(furan-2-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9476897
N-[(2R)-1-(2-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40973294
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906612

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 2650026) is N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H](CCSC)C(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The InChIKey is FTCSWJJTJBNPDA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-26-17-9-5-15(6-10-17)19(24)23-18(11-12-27-2)20(25)22-13-14-3-7-16(21)8-4-14/h3-10,18H,11-13H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide?
N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 390.48 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 2650026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).