2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate

C18H35N3O6S — CID 59861011

IUPAC2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNC(=O)NCCSCC(C)C(=O)N(CCO)CCO
InChIInChI=1S/C18H35N3O6S/c1-4-14(2)17(25)27-11-5-19-18(26)20-6-12-28-13-15(3)16(24)21(7-9-22)8-10-23/h14-15,22-23H,4-13H2,1-3H3,(H2,19,20,26)
InChIKeyPUZVBZBIYRAEJM-UHFFFAOYSA-N
MW421.56 g/mol
LogP0.06
Rot. Bonds15

About 2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate

2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate (PubChem CID 59861011) has the molecular formula C18H35N3O6S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate
PubChem CID59861011
Molecular FormulaC18H35N3O6S
Molecular Weight421.56 g/mol
Exact Mass421.22
IUPAC Name2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNC(=O)NCCSCC(C)C(=O)N(CCO)CCO
InChIInChI=1S/C18H35N3O6S/c1-4-14(2)17(25)27-11-5-19-18(26)20-6-12-28-13-15(3)16(24)21(7-9-22)8-10-23/h14-15,22-23H,4-13H2,1-3H3,(H2,19,20,26)
InChIKeyPUZVBZBIYRAEJM-UHFFFAOYSA-N
XLogP0.06
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate with MolForge

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Related Compounds

2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate
CID 59718267
2-(ethylcarbamoylamino)ethyl 2-methylpropanoate
CID 71876541
2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate
CID 59718250
2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 59137886
2-[3-[methyl(diphenoxy)silyl]propylcarbamoylamino]ethyl 2-methylbutanoate
CID 59439700
propyl (2R)-2-methylbutanoate
CID 86306230
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 58473820
2-(butylcarbamoylamino)ethyl 2-methylpropanoate
CID 176996769
2-hydroxyethyl 2-methylbutanoate;2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);bis(2-(2-methylsulfanylethylcarbamoylamino)ethyl 2-methylbutanoate);N-(3-triethoxysilylpropyl)butane-2-sulfonamide
CID 157136435
3-methylpentyl 2-methylbutanoate
CID 3019319
(2S)-2-amino-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-methylpentanamide
CID 104861622
butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 59445745

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate?
The IUPAC name of 2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate (CID 59861011) is 2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCNC(=O)NCCSCC(C)C(=O)N(CCO)CCO.
What is the InChIKey of 2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate?
The InChIKey is PUZVBZBIYRAEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O6S/c1-4-14(2)17(25)27-11-5-19-18(26)20-6-12-28-13-15(3)16(24)21(7-9-22)8-10-23/h14-15,22-23H,4-13H2,1-3H3,(H2,19,20,26).
What are the key properties of 2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate?
2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate has a molecular weight of 421.56 g/mol, XLogP of 0.06, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[bis(2-hydroxyethyl)amino]-2-methyl-3-oxopropyl]sulfanylethylcarbamoylamino]ethyl 2-methylbutanoate is sourced from PubChem (CID 59861011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).