tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate

C9H19NO5S — CID 174586326

IUPACtert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate
SMILESCC(C(=O)OC(C)(C)C)C(N)OS(C)(=O)=O
InChIInChI=1S/C9H19NO5S/c1-6(7(10)15-16(5,12)13)8(11)14-9(2,3)4/h6-7H,10H2,1-5H3
InChIKeyIUMRVKWNJNEZJG-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.23
Rot. Bonds4

About tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate

tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate (PubChem CID 174586326) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate
PubChem CID174586326
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Nametert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate
SMILESCC(C(=O)OC(C)(C)C)C(N)OS(C)(=O)=O
InChIInChI=1S/C9H19NO5S/c1-6(7(10)15-16(5,12)13)8(11)14-9(2,3)4/h6-7H,10H2,1-5H3
InChIKeyIUMRVKWNJNEZJG-UHFFFAOYSA-N
XLogP0.23
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,3-diamino-2-methylpropanoate
CID 18761797
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 91539834
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate
CID 102512584
tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
CID 66338919
tert-butyl (2S)-2-bromopropanoate
CID 12882378
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
acetic acid;(3R)-3-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 88525633
tert-butyl (2S)-3-amino-2-methoxybutanoate
CID 141193665
tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate
CID 96842470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate?
The IUPAC name of tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate (CID 174586326) is tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate.
What is the SMILES notation for tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate?
The canonical SMILES for tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate is CC(C(=O)OC(C)(C)C)C(N)OS(C)(=O)=O.
What is the InChIKey of tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate?
The InChIKey is IUMRVKWNJNEZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-6(7(10)15-16(5,12)13)8(11)14-9(2,3)4/h6-7H,10H2,1-5H3.
What are the key properties of tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate?
tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate has a molecular weight of 253.32 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-methyl-3-methylsulfonyloxypropanoate is sourced from PubChem (CID 174586326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).