3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate

C13H27NO4S — CID 174355131

IUPAC3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate
SMILESCCC(C)(CC)OC(=O)C(C)(CC)CNS(C)(=O)=O
InChIInChI=1S/C13H27NO4S/c1-7-12(4,10-14-19(6,16)17)11(15)18-13(5,8-2)9-3/h14H,7-10H2,1-6H3
InChIKeyVMSPVXKPLDXGMS-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.07
Rot. Bonds8

About 3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate

3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate (PubChem CID 174355131) has the molecular formula C13H27NO4S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate.

Molecular Properties

Compound Name3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate
PubChem CID174355131
Molecular FormulaC13H27NO4S
Molecular Weight293.43 g/mol
Exact Mass293.17
IUPAC Name3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate
SMILESCCC(C)(CC)OC(=O)C(C)(CC)CNS(C)(=O)=O
InChIInChI=1S/C13H27NO4S/c1-7-12(4,10-14-19(6,16)17)11(15)18-13(5,8-2)9-3/h14H,7-10H2,1-6H3
InChIKeyVMSPVXKPLDXGMS-UHFFFAOYSA-N
XLogP2.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
N-(2-ethoxy-2-methylpropyl)methanesulfonamide
CID 114944342
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
2-(hydroxymethyl)-2-methyl-N-methylsulfonylbutanamide
CID 174355180
3-hydroxy-4-(methanesulfonamido)-3-methylbutanoic acid
CID 66003148
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
4-ethyl-4-methyl-2-(3-methylpentan-3-yloxy)hexan-3-one
CID 89030369
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
tert-butyl 2-(chloromethyl)-2-methylbutanoate
CID 158378960

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate?
The IUPAC name of 3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate (CID 174355131) is 3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate.
What is the SMILES notation for 3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate?
The canonical SMILES for 3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate is CCC(C)(CC)OC(=O)C(C)(CC)CNS(C)(=O)=O.
What is the InChIKey of 3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate?
The InChIKey is VMSPVXKPLDXGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4S/c1-7-12(4,10-14-19(6,16)17)11(15)18-13(5,8-2)9-3/h14H,7-10H2,1-6H3.
What are the key properties of 3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate?
3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate has a molecular weight of 293.43 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 2-(methanesulfonamidomethyl)-2-methylbutanoate is sourced from PubChem (CID 174355131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).