methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium

C22H30N3O2S+ — CID 8558970

IUPACmethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium
SMILESCC[C@@H](CNC(=O)C[NH+](C)CC(=O)Nc1ccccc1SC)c1ccccc1
InChIInChI=1S/C22H29N3O2S/c1-4-17(18-10-6-5-7-11-18)14-23-21(26)15-25(2)16-22(27)24-19-12-8-9-13-20(19)28-3/h5-13,17H,4,14-16H2,1-3H3,(H,23,26)(H,24,27)/p+1/t17-/m0/s1
InChIKeyBLQPPMSXLSFBJM-KRWDZBQOSA-O
MW400.57 g/mol
LogP2.17
Rot. Bonds10

About methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium

methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium (PubChem CID 8558970) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium.

Molecular Properties

Compound Namemethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium
PubChem CID8558970
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Namemethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium
SMILESCC[C@@H](CNC(=O)C[NH+](C)CC(=O)Nc1ccccc1SC)c1ccccc1
InChIInChI=1S/C22H29N3O2S/c1-4-17(18-10-6-5-7-11-18)14-23-21(26)15-25(2)16-22(27)24-19-12-8-9-13-20(19)28-3/h5-13,17H,4,14-16H2,1-3H3,(H,23,26)(H,24,27)/p+1/t17-/m0/s1
InChIKeyBLQPPMSXLSFBJM-KRWDZBQOSA-O
XLogP2.17
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(2S)-2-phenylbutyl]amino]ethyl]azanium
CID 8559336
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190
[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814420
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558945
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9105564
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105317
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105955
methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]azanium
CID 9466761
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9166307
2-(2-fluorophenyl)sulfanylethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558868
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9040030
methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197703

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium?
The IUPAC name of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium (CID 8558970) is methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium.
What is the SMILES notation for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium?
The canonical SMILES for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium is CC[C@@H](CNC(=O)C[NH+](C)CC(=O)Nc1ccccc1SC)c1ccccc1.
What is the InChIKey of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium?
The InChIKey is BLQPPMSXLSFBJM-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-4-17(18-10-6-5-7-11-18)14-23-21(26)15-25(2)16-22(27)24-19-12-8-9-13-20(19)28-3/h5-13,17H,4,14-16H2,1-3H3,(H,23,26)(H,24,27)/p+1/t17-/m0/s1.
What are the key properties of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium?
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium has a molecular weight of 400.57 g/mol, XLogP of 2.17, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium is sourced from PubChem (CID 8558970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).