methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate

C8H15NO4S — CID 66115093

IUPACmethyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate
SMILESCOC(=O)CC(C)S(=O)CCC(N)=O
InChIInChI=1S/C8H15NO4S/c1-6(5-8(11)13-2)14(12)4-3-7(9)10/h6H,3-5H2,1-2H3,(H2,9,10)
InChIKeyWJLXVCIUAKCAFI-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.44
Rot. Bonds6

About methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate

methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate (PubChem CID 66115093) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate
PubChem CID66115093
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate
SMILESCOC(=O)CC(C)S(=O)CCC(N)=O
InChIInChI=1S/C8H15NO4S/c1-6(5-8(11)13-2)14(12)4-3-7(9)10/h6H,3-5H2,1-2H3,(H2,9,10)
InChIKeyWJLXVCIUAKCAFI-UHFFFAOYSA-N
XLogP-0.44
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate?
The IUPAC name of methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate (CID 66115093) is methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate.
What is the SMILES notation for methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate?
The canonical SMILES for methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate is COC(=O)CC(C)S(=O)CCC(N)=O.
What is the InChIKey of methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate?
The InChIKey is WJLXVCIUAKCAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6(5-8(11)13-2)14(12)4-3-7(9)10/h6H,3-5H2,1-2H3,(H2,9,10).
What are the key properties of methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate?
methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate has a molecular weight of 221.28 g/mol, XLogP of -0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate is sourced from PubChem (CID 66115093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).