methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate

C9H20N2O4S — CID 18710159

IUPACmethyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate
SMILESCOC(=O)C(NS(=O)(=O)NC(C)C)C(C)C
InChIInChI=1S/C9H20N2O4S/c1-6(2)8(9(12)15-5)11-16(13,14)10-7(3)4/h6-8,10-11H,1-5H3
InChIKeyKLRBUEBYRLLHMS-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.02
Rot. Bonds6

About methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate

methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate (PubChem CID 18710159) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate
PubChem CID18710159
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Namemethyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate
SMILESCOC(=O)C(NS(=O)(=O)NC(C)C)C(C)C
InChIInChI=1S/C9H20N2O4S/c1-6(2)8(9(12)15-5)11-16(13,14)10-7(3)4/h6-8,10-11H,1-5H3
InChIKeyKLRBUEBYRLLHMS-UHFFFAOYSA-N
XLogP0.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate (CID 18710159) is methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate is COC(=O)C(NS(=O)(=O)NC(C)C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate?
The InChIKey is KLRBUEBYRLLHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-6(2)8(9(12)15-5)11-16(13,14)10-7(3)4/h6-8,10-11H,1-5H3.
What are the key properties of methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate?
methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate has a molecular weight of 252.34 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate is sourced from PubChem (CID 18710159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).