[(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate

C17H36N2O5S — CID 118241888

IUPAC[(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate
SMILESCC(C)CC(C)(C)[C@H](C)O[C@@H](CNS(C)(=O)=O)COC(=O)CN(C)C
InChIInChI=1S/C17H36N2O5S/c1-13(2)9-17(4,5)14(3)24-15(10-18-25(8,21)22)12-23-16(20)11-19(6)7/h13-15,18H,9-12H2,1-8H3/t14-,15-/m0/s1
InChIKeySUVKFALKFZSUPO-GJZGRUSLSA-N
MW380.55 g/mol
LogP1.49
Rot. Bonds12

About [(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate

[(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate (PubChem CID 118241888) has the molecular formula C17H36N2O5S and a molecular weight of 380.55 g/mol. Its IUPAC name is [(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate
PubChem CID118241888
Molecular FormulaC17H36N2O5S
Molecular Weight380.55 g/mol
Exact Mass380.23
IUPAC Name[(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate
SMILESCC(C)CC(C)(C)[C@H](C)O[C@@H](CNS(C)(=O)=O)COC(=O)CN(C)C
InChIInChI=1S/C17H36N2O5S/c1-13(2)9-17(4,5)14(3)24-15(10-18-25(8,21)22)12-23-16(20)11-19(6)7/h13-15,18H,9-12H2,1-8H3/t14-,15-/m0/s1
InChIKeySUVKFALKFZSUPO-GJZGRUSLSA-N
XLogP1.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate with MolForge

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Related Compounds

[(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate
CID 118241677
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride
CID 158595512
[(2S)-3-(methanesulfonamido)-2-propan-2-yloxypropyl] (2S,3S)-2-amino-3-methylpentanoate
CID 121481056
[(2S)-3-(methanesulfonamido)-2-propan-2-yloxypropyl] 2-piperidin-4-ylacetate
CID 118241736
N-(3-pentan-3-yloxy-2-propan-2-yloxypropyl)methanesulfonamide
CID 88991593
[(2S)-2-[(2S)-butan-2-yl]oxy-3-(methanesulfonamido)propyl] piperidin-4-yl carbonate
CID 70811775
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-aminoacetate
CID 88980895
2-methylpropyl 2-[tert-butyl(methyl)amino]acetate
CID 163600219
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(methylamino)acetate
CID 88980896
N-[2-(3,3-dimethylbutan-2-yloxy)-5-hydroxy-3,3-dimethylheptyl]methanesulfonamide
CID 88991711
1,3-bis(methanesulfonamido)propan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118348648
N-[(2S)-3-dimethylphosphoryl-2-propan-2-yloxypropyl]methanesulfonamide
CID 88991650

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate?
The IUPAC name of [(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate (CID 118241888) is [(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate.
What is the SMILES notation for [(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate?
The canonical SMILES for [(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate is CC(C)CC(C)(C)[C@H](C)O[C@@H](CNS(C)(=O)=O)COC(=O)CN(C)C.
What is the InChIKey of [(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate?
The InChIKey is SUVKFALKFZSUPO-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H36N2O5S/c1-13(2)9-17(4,5)14(3)24-15(10-18-25(8,21)22)12-23-16(20)11-19(6)7/h13-15,18H,9-12H2,1-8H3/t14-,15-/m0/s1.
What are the key properties of [(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate?
[(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate has a molecular weight of 380.55 g/mol, XLogP of 1.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(methanesulfonamido)-2-[(2S)-3,3,5-trimethylhexan-2-yl]oxypropyl] 2-(dimethylamino)acetate is sourced from PubChem (CID 118241888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).