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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59991240
2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59017070
3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid
CID 59718245
2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate
CID 59718250
2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 170541221
2-methylpropoxymethyl 2,2-dimethylbutanoate
CID 59445769
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
2-(2-methoxybutoxy)ethyl 2,2-dimethylbutanoate
CID 177277329
2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59197515
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
N-butan-2-ylacetamide;2-prop-2-enoxyethyl 2,2-dimethylbutanoate
CID 123591285
4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one
CID 165148037

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).