[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

C20H24N3O4S+ — CID 9105955

IUPAC[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCOC(=O)c1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C20H23N3O4S/c1-23(13-19(25)22-16-10-6-7-11-17(16)28-3)12-18(24)21-15-9-5-4-8-14(15)20(26)27-2/h4-11H,12-13H2,1-3H3,(H,21,24)(H,22,25)/p+1
InChIKeySONUBQFMGGMIAF-UHFFFAOYSA-O
MW402.50 g/mol
LogP1.29
Rot. Bonds8

About [2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 9105955) has the molecular formula C20H24N3O4S+ and a molecular weight of 402.50 g/mol. Its IUPAC name is [2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID9105955
Molecular FormulaC20H24N3O4S+
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCOC(=O)c1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C20H23N3O4S/c1-23(13-19(25)22-16-10-6-7-11-17(16)28-3)12-18(24)21-15-9-5-4-8-14(15)20(26)27-2/h4-11H,12-13H2,1-3H3,(H,21,24)(H,22,25)/p+1
InChIKeySONUBQFMGGMIAF-UHFFFAOYSA-O
XLogP1.29
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9304134
(2-fluorophenyl)methyl-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9035205
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105216
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9105564
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190
(2,3-dimethoxyphenyl)methyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2699286
[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814420
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9166307
2-(2-fluorophenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9166330
2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9104944
methyl-[2-(4-methylphenoxy)ethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9104878
(2-chloro-6-fluorophenyl)methyl-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9197321

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of [2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 9105955) is [2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is COC(=O)c1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccccc1SC.
What is the InChIKey of [2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is SONUBQFMGGMIAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O4S/c1-23(13-19(25)22-16-10-6-7-11-17(16)28-3)12-18(24)21-15-9-5-4-8-14(15)20(26)27-2/h4-11H,12-13H2,1-3H3,(H,21,24)(H,22,25)/p+1.
What are the key properties of [2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 402.50 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9105955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).