tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate

C14H27NO7S — CID 58781956

IUPACtert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate
SMILESCOC(=O)CN(C)[C@@H](CCC(=O)OC(C)(C)C)COS(C)(=O)=O
InChIInChI=1S/C14H27NO7S/c1-14(2,3)22-12(16)8-7-11(10-21-23(6,18)19)15(4)9-13(17)20-5/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyUMSOHOUBWFEZLU-NSHDSACASA-N
MW353.44 g/mol
LogP0.56
Rot. Bonds9

About tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate

tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate (PubChem CID 58781956) has the molecular formula C14H27NO7S and a molecular weight of 353.44 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate
PubChem CID58781956
Molecular FormulaC14H27NO7S
Molecular Weight353.44 g/mol
Exact Mass353.15
IUPAC Nametert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate
SMILESCOC(=O)CN(C)[C@@H](CCC(=O)OC(C)(C)C)COS(C)(=O)=O
InChIInChI=1S/C14H27NO7S/c1-14(2,3)22-12(16)8-7-11(10-21-23(6,18)19)15(4)9-13(17)20-5/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyUMSOHOUBWFEZLU-NSHDSACASA-N
XLogP0.56
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate?
The IUPAC name of tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate (CID 58781956) is tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate.
What is the SMILES notation for tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate?
The canonical SMILES for tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate is COC(=O)CN(C)[C@@H](CCC(=O)OC(C)(C)C)COS(C)(=O)=O.
What is the InChIKey of tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate?
The InChIKey is UMSOHOUBWFEZLU-NSHDSACASA-N. The full InChI is InChI=1S/C14H27NO7S/c1-14(2,3)22-12(16)8-7-11(10-21-23(6,18)19)15(4)9-13(17)20-5/h11H,7-10H2,1-6H3/t11-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate?
tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate has a molecular weight of 353.44 g/mol, XLogP of 0.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate is sourced from PubChem (CID 58781956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).