[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate

C14H31NO7S2 — CID 88980989

IUPAC[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate
SMILESC[C@H](O[C@H](COS(=O)(=O)O)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C14H31NO7S2/c1-11(13(2,3)4)22-12(10-21-24(18,19)20)9-15(14(5,6)7)23(8,16)17/h11-12H,9-10H2,1-8H3,(H,18,19,20)/t11-,12-/m0/s1
InChIKeyJNBANMOXRNZIMA-RYUDHWBXSA-N
MW389.54 g/mol
LogP1.69
Rot. Bonds8

About [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate

[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate (PubChem CID 88980989) has the molecular formula C14H31NO7S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate
PubChem CID88980989
Molecular FormulaC14H31NO7S2
Molecular Weight389.54 g/mol
Exact Mass389.15
IUPAC Name[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate
SMILESC[C@H](O[C@H](COS(=O)(=O)O)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C14H31NO7S2/c1-11(13(2,3)4)22-12(10-21-24(18,19)20)9-15(14(5,6)7)23(8,16)17/h11-12H,9-10H2,1-8H3,(H,18,19,20)/t11-,12-/m0/s1
InChIKeyJNBANMOXRNZIMA-RYUDHWBXSA-N
XLogP1.69
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-aminoacetate
CID 88980895
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)-2-amino-3-methoxypropanoate
CID 88980625
[(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] 2-(dimethylamino)acetate;hydrochloride
CID 158595512
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-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-(oxan-4-yloxy)propyl]methanesulfonamide
CID 70799455
(2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol
CID 157332725
N-tert-butyl-N-[(2S)-2-(3,3-dimethylbutan-2-yloxy)-3-[(3R)-oxolan-3-yl]oxypropyl]methanesulfonamide
CID 70800089
[(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-yl carbonate
CID 70799860
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride
CID 162309402

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate?
The IUPAC name of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate (CID 88980989) is [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate.
What is the SMILES notation for [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate?
The canonical SMILES for [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate is C[C@H](O[C@H](COS(=O)(=O)O)CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate?
The InChIKey is JNBANMOXRNZIMA-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H31NO7S2/c1-11(13(2,3)4)22-12(10-21-24(18,19)20)9-15(14(5,6)7)23(8,16)17/h11-12H,9-10H2,1-8H3,(H,18,19,20)/t11-,12-/m0/s1.
What are the key properties of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate?
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate has a molecular weight of 389.54 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 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] hydrogen sulfate is sourced from PubChem (CID 88980989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).