2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate

C16H30N2O6S — CID 59718250

IUPAC2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOCOCCSCC(C)C(=O)NCC(N)=O
InChIInChI=1S/C16H30N2O6S/c1-4-12(2)16(21)24-6-5-22-11-23-7-8-25-10-13(3)15(20)18-9-14(17)19/h12-13H,4-11H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyCOXUXNMPICZEHV-UHFFFAOYSA-N
MW378.49 g/mol
LogP0.54
Rot. Bonds15

About 2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate

2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate (PubChem CID 59718250) has the molecular formula C16H30N2O6S and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate
PubChem CID59718250
Molecular FormulaC16H30N2O6S
Molecular Weight378.49 g/mol
Exact Mass378.18
IUPAC Name2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOCOCCSCC(C)C(=O)NCC(N)=O
InChIInChI=1S/C16H30N2O6S/c1-4-12(2)16(21)24-6-5-22-11-23-7-8-25-10-13(3)15(20)18-9-14(17)19/h12-13H,4-11H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyCOXUXNMPICZEHV-UHFFFAOYSA-N
XLogP0.54
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate
CID 59718257
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 58473820
3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid
CID 59718245
[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-methyl-3-oxopropyl] 2-methylbutanoate
CID 131967149
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
propyl (2R)-2-methylbutanoate
CID 86306230
2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
CID 160943792
4-amino-N-(2-amino-2-oxoethyl)-2-methylbutanamide
CID 80541244
1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate
CID 59502576
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoate
CID 140815582

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate?
The IUPAC name of 2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate (CID 59718250) is 2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCOCOCCSCC(C)C(=O)NCC(N)=O.
What is the InChIKey of 2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate?
The InChIKey is COXUXNMPICZEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O6S/c1-4-12(2)16(21)24-6-5-22-11-23-7-8-25-10-13(3)15(20)18-9-14(17)19/h12-13H,4-11H2,1-3H3,(H2,17,19)(H,18,20).
What are the key properties of 2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate?
2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate has a molecular weight of 378.49 g/mol, XLogP of 0.54, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 59718250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).