[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C22H30N3O2S+ — CID 9043338

IUPAC[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C22H29N3O2S/c1-15-7-6-8-16(2)21(15)24-20(26)13-23-22(27)17(3)25(4)14-18-9-11-19(28-5)12-10-18/h6-12,17H,13-14H2,1-5H3,(H,23,27)(H,24,26)/p+1/t17-/m0/s1
InChIKeyWYBHIKGAHDSVIZ-KRWDZBQOSA-O
MW400.57 g/mol
LogP2.18
Rot. Bonds8

About [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 9043338) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID9043338
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C22H29N3O2S/c1-15-7-6-8-16(2)21(15)24-20(26)13-23-22(27)17(3)25(4)14-18-9-11-19(28-5)12-10-18/h6-12,17H,13-14H2,1-5H3,(H,23,27)(H,24,26)/p+1/t17-/m0/s1
InChIKeyWYBHIKGAHDSVIZ-KRWDZBQOSA-O
XLogP2.18
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9042523
benzyl-[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274743
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9053620
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805658
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594729
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199201
2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9036100
(5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9136940
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 7676845
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9055693
2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 51203302
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198880

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 9043338) is [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH+](C)[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is WYBHIKGAHDSVIZ-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-15-7-6-8-16(2)21(15)24-20(26)13-23-22(27)17(3)25(4)14-18-9-11-19(28-5)12-10-18/h6-12,17H,13-14H2,1-5H3,(H,23,27)(H,24,26)/p+1/t17-/m0/s1.
What are the key properties of [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 400.57 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 9043338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).