ethyl (2R)-4-amino-2-methylsulfinylbutanoate

C7H15NO3S — CID 118601677

IUPACethyl (2R)-4-amino-2-methylsulfinylbutanoate
SMILESCCOC(=O)[C@@H](CCN)S(C)=O
InChIInChI=1S/C7H15NO3S/c1-3-11-7(9)6(4-5-8)12(2)10/h6H,3-5,8H2,1-2H3/t6-,12?/m1/s1
InChIKeyQCEOFVBHCUBFNX-ZJGHLTBISA-N
MW193.27 g/mol
LogP-0.35
Rot. Bonds5

About ethyl (2R)-4-amino-2-methylsulfinylbutanoate

ethyl (2R)-4-amino-2-methylsulfinylbutanoate (PubChem CID 118601677) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is ethyl (2R)-4-amino-2-methylsulfinylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-4-amino-2-methylsulfinylbutanoate
PubChem CID118601677
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Nameethyl (2R)-4-amino-2-methylsulfinylbutanoate
SMILESCCOC(=O)[C@@H](CCN)S(C)=O
InChIInChI=1S/C7H15NO3S/c1-3-11-7(9)6(4-5-8)12(2)10/h6H,3-5,8H2,1-2H3/t6-,12?/m1/s1
InChIKeyQCEOFVBHCUBFNX-ZJGHLTBISA-N
XLogP-0.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-amino-2-methylsulfinylbutanoate?
The IUPAC name of ethyl (2R)-4-amino-2-methylsulfinylbutanoate (CID 118601677) is ethyl (2R)-4-amino-2-methylsulfinylbutanoate.
What is the SMILES notation for ethyl (2R)-4-amino-2-methylsulfinylbutanoate?
The canonical SMILES for ethyl (2R)-4-amino-2-methylsulfinylbutanoate is CCOC(=O)[C@@H](CCN)S(C)=O.
What is the InChIKey of ethyl (2R)-4-amino-2-methylsulfinylbutanoate?
The InChIKey is QCEOFVBHCUBFNX-ZJGHLTBISA-N. The full InChI is InChI=1S/C7H15NO3S/c1-3-11-7(9)6(4-5-8)12(2)10/h6H,3-5,8H2,1-2H3/t6-,12?/m1/s1.
What are the key properties of ethyl (2R)-4-amino-2-methylsulfinylbutanoate?
ethyl (2R)-4-amino-2-methylsulfinylbutanoate has a molecular weight of 193.27 g/mol, XLogP of -0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-amino-2-methylsulfinylbutanoate is sourced from PubChem (CID 118601677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).