[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride

C18H39ClN2O5S — CID 158595512

IUPAC[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride
SMILESC[C@H](O[C@H](COC(=O)CN(C)C)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.Cl
InChIInChI=1S/C18H38N2O5S.ClH/c1-14(17(2,3)4)25-15(13-24-16(21)12-19(8)9)11-20(18(5,6)7)26(10,22)23;/h14-15H,11-13H2,1-10H3;1H/t14-,15-;/m0./s1
InChIKeyBMVSTIIMZFGNMH-YYLIZZNMSA-N
MW431.04 g/mol
LogP2.39
Rot. Bonds9

About [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride

[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride (PubChem CID 158595512) has the molecular formula C18H39ClN2O5S and a molecular weight of 431.04 g/mol. Its IUPAC name is [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride.

Molecular Properties

Compound Name[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride
PubChem CID158595512
Molecular FormulaC18H39ClN2O5S
Molecular Weight431.04 g/mol
Exact Mass430.23
IUPAC Name[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride
SMILESC[C@H](O[C@H](COC(=O)CN(C)C)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.Cl
InChIInChI=1S/C18H38N2O5S.ClH/c1-14(17(2,3)4)25-15(13-24-16(21)12-19(8)9)11-20(18(5,6)7)26(10,22)23;/h14-15H,11-13H2,1-10H3;1H/t14-,15-;/m0./s1
InChIKeyBMVSTIIMZFGNMH-YYLIZZNMSA-N
XLogP2.39
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.04
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride with MolForge

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Related Compounds

[(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-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate
CID 88980989
[(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate
CID 118241677
N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-3-(2-methoxyethoxy)propyl]methanesulfonamide
CID 88980982
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-pyrrolidine-2-carboxylate
CID 70799461
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride
CID 162309402
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate
CID 70799860
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide
CID 88980591
N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine
CID 157332731
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-(oxan-4-yloxy)propyl]methanesulfonamide
CID 70799455

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride?
The IUPAC name of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride (CID 158595512) is [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride.
What is the SMILES notation for [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride?
The canonical SMILES for [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride is C[C@H](O[C@H](COC(=O)CN(C)C)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.Cl.
What is the InChIKey of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride?
The InChIKey is BMVSTIIMZFGNMH-YYLIZZNMSA-N. The full InChI is InChI=1S/C18H38N2O5S.ClH/c1-14(17(2,3)4)25-15(13-24-16(21)12-19(8)9)11-20(18(5,6)7)26(10,22)23;/h14-15H,11-13H2,1-10H3;1H/t14-,15-;/m0./s1.
What are the key properties of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride?
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride has a molecular weight of 431.04 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride is sourced from PubChem (CID 158595512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).