[(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate

C16H34N2O5S — CID 118241677

IUPAC[(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate
SMILESCCC(C)(C)[C@H](C)O[C@H](COC(=O)CN(C)C)CN(C)S(C)(=O)=O
InChIInChI=1S/C16H34N2O5S/c1-9-16(3,4)13(2)23-14(10-18(7)24(8,20)21)12-22-15(19)11-17(5)6/h13-14H,9-12H2,1-8H3/t13-,14-/m0/s1
InChIKeyXLLJGXPTBHLZCW-KBPBESRZSA-N
MW366.52 g/mol
LogP1.19
Rot. Bonds11

About [(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate

[(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate (PubChem CID 118241677) has the molecular formula C16H34N2O5S and a molecular weight of 366.52 g/mol. Its IUPAC name is [(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate
PubChem CID118241677
Molecular FormulaC16H34N2O5S
Molecular Weight366.52 g/mol
Exact Mass366.22
IUPAC Name[(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate
SMILESCCC(C)(C)[C@H](C)O[C@H](COC(=O)CN(C)C)CN(C)S(C)(=O)=O
InChIInChI=1S/C16H34N2O5S/c1-9-16(3,4)13(2)23-14(10-18(7)24(8,20)21)12-22-15(19)11-17(5)6/h13-14H,9-12H2,1-8H3/t13-,14-/m0/s1
InChIKeyXLLJGXPTBHLZCW-KBPBESRZSA-N
XLogP1.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate with MolForge

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Related Compounds

[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride
CID 158595512
[(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate
CID 118241888
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-aminoacetate
CID 88980895
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(methylamino)acetate
CID 88980896
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate
CID 88980625
[(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate
CID 89118508
N-[2-(3,3-dimethylbutan-2-yloxy)-2-methoxyethyl]-N-methylmethanesulfonamide
CID 88991732
ethyl 2-(dimethylamino)acetate;hydrochloride
CID 86629091
ethane;ethyl 2-(dimethylamino)acetate
CID 170607054
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-pyrrolidine-2-carboxylate
CID 70799461
butan-2-yl 2-(dimethylamino)acetate
CID 134215874
2-methylpropyl 2-[tert-butyl(methyl)amino]acetate
CID 163600219

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate?
The IUPAC name of [(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate (CID 118241677) is [(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate.
What is the SMILES notation for [(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate?
The canonical SMILES for [(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate is CCC(C)(C)[C@H](C)O[C@H](COC(=O)CN(C)C)CN(C)S(C)(=O)=O.
What is the InChIKey of [(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate?
The InChIKey is XLLJGXPTBHLZCW-KBPBESRZSA-N. The full InChI is InChI=1S/C16H34N2O5S/c1-9-16(3,4)13(2)23-14(10-18(7)24(8,20)21)12-22-15(19)11-17(5)6/h13-14H,9-12H2,1-8H3/t13-,14-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate?
[(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate has a molecular weight of 366.52 g/mol, XLogP of 1.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate is sourced from PubChem (CID 118241677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).