2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate

C15H29NO5S — CID 59718257

IUPAC2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCOCCSCC(C)C(N)=O
InChIInChI=1S/C15H29NO5S/c1-5-15(3,4)14(18)21-7-6-19-11-20-8-9-22-10-12(2)13(16)17/h12H,5-11H2,1-4H3,(H2,16,17)
InChIKeyNKTXQVUBCCDJTM-UHFFFAOYSA-N
MW335.47 g/mol
LogP1.81
Rot. Bonds13

About 2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate

2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 59718257) has the molecular formula C15H29NO5S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate
PubChem CID59718257
Molecular FormulaC15H29NO5S
Molecular Weight335.47 g/mol
Exact Mass335.18
IUPAC Name2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCOCCSCC(C)C(N)=O
InChIInChI=1S/C15H29NO5S/c1-5-15(3,4)14(18)21-7-6-19-11-20-8-9-22-10-12(2)13(16)17/h12H,5-11H2,1-4H3,(H2,16,17)
InChIKeyNKTXQVUBCCDJTM-UHFFFAOYSA-N
XLogP1.81
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate (CID 59718257) is 2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOCOCCSCC(C)C(N)=O.
What is the InChIKey of 2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is NKTXQVUBCCDJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO5S/c1-5-15(3,4)14(18)21-7-6-19-11-20-8-9-22-10-12(2)13(16)17/h12H,5-11H2,1-4H3,(H2,16,17).
What are the key properties of 2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate?
2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 335.47 g/mol, XLogP of 1.81, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59718257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).