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

C22H28N2O4S — CID 8833312

IUPACN-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(CNC(=O)[C@H](CCSC)NC(=O)c2cccc(C)c2)cc1OC
InChIInChI=1S/C22H28N2O4S/c1-15-6-5-7-17(12-15)21(25)24-18(10-11-29-4)22(26)23-14-16-8-9-19(27-2)20(13-16)28-3/h5-9,12-13,18H,10-11,14H2,1-4H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyKPQHZCSOBXSMDW-SFHVURJKSA-N
MW416.54 g/mol
LogP3.18
Rot. Bonds10

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

N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 8833312) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID8833312
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(CNC(=O)[C@H](CCSC)NC(=O)c2cccc(C)c2)cc1OC
InChIInChI=1S/C22H28N2O4S/c1-15-6-5-7-17(12-15)21(25)24-18(10-11-29-4)22(26)23-14-16-8-9-19(27-2)20(13-16)28-3/h5-9,12-13,18H,10-11,14H2,1-4H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyKPQHZCSOBXSMDW-SFHVURJKSA-N
XLogP3.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55339372
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
(3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982860
N-[1-[(3-methoxy-4-propoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46425068
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42987174
N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55619371
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid
CID 124738135
(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67333080

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 8833312) is N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is COc1ccc(CNC(=O)[C@H](CCSC)NC(=O)c2cccc(C)c2)cc1OC.
What is the InChIKey of N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is KPQHZCSOBXSMDW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-15-6-5-7-17(12-15)21(25)24-18(10-11-29-4)22(26)23-14-16-8-9-19(27-2)20(13-16)28-3/h5-9,12-13,18H,10-11,14H2,1-4H3,(H,23,26)(H,24,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 416.54 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 8833312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).