[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C21H34N3O4S+ — CID 8622002

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCCCN(C(=O)C[NH+](C)CC(=O)Nc1c(C)cc(C)cc1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H33N3O4S/c1-6-8-24(18-7-9-29(27,28)14-18)20(26)13-23(5)12-19(25)22-21-16(3)10-15(2)11-17(21)4/h10-11,18H,6-9,12-14H2,1-5H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyGUVZAJTYLRNKPE-GOSISDBHSA-O
MW424.59 g/mol
LogP0.49
Rot. Bonds8

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 8622002) has the molecular formula C21H34N3O4S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID8622002
Molecular FormulaC21H34N3O4S+
Molecular Weight424.59 g/mol
Exact Mass424.23
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCCCN(C(=O)C[NH+](C)CC(=O)Nc1c(C)cc(C)cc1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H33N3O4S/c1-6-8-24(18-7-9-29(27,28)14-18)20(26)13-23(5)12-19(25)22-21-16(3)10-15(2)11-17(21)4/h10-11,18H,6-9,12-14H2,1-5H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyGUVZAJTYLRNKPE-GOSISDBHSA-O
XLogP0.49
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 8622003
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3813491
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,4,6-trimethylbenzamide
CID 110761487
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 9186774
N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527205
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea
CID 97098685
N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxy-N-propylacetamide
CID 95586858
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(2,4,6-trimethylanilino)propanamide
CID 109026631
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3,5-dimethylphenyl)acetamide
CID 113165037
1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide
CID 110858216

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 8622002) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is CCCN(C(=O)C[NH+](C)CC(=O)Nc1c(C)cc(C)cc1C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is GUVZAJTYLRNKPE-GOSISDBHSA-O. The full InChI is InChI=1S/C21H33N3O4S/c1-6-8-24(18-7-9-29(27,28)14-18)20(26)13-23(5)12-19(25)22-21-16(3)10-15(2)11-17(21)4/h10-11,18H,6-9,12-14H2,1-5H3,(H,22,25)/p+1/t18-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 424.59 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 8622002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).