3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid

C11H21NO4S — CID 105355944

IUPAC3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid
SMILESCC(C)NC(=O)C(C)S(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C11H21NO4S/c1-6(2)9(11(14)15)17(16)8(5)10(13)12-7(3)4/h6-9H,1-5H3,(H,12,13)(H,14,15)
InChIKeyMTDSGWLPWPGUHY-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.76
Rot. Bonds6

About 3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid

3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid (PubChem CID 105355944) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid
PubChem CID105355944
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid
SMILESCC(C)NC(=O)C(C)S(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C11H21NO4S/c1-6(2)9(11(14)15)17(16)8(5)10(13)12-7(3)4/h6-9H,1-5H3,(H,12,13)(H,14,15)
InChIKeyMTDSGWLPWPGUHY-UHFFFAOYSA-N
XLogP0.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid?
The IUPAC name of 3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid (CID 105355944) is 3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid?
The canonical SMILES for 3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid is CC(C)NC(=O)C(C)S(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid?
The InChIKey is MTDSGWLPWPGUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-6(2)9(11(14)15)17(16)8(5)10(13)12-7(3)4/h6-9H,1-5H3,(H,12,13)(H,14,15).
What are the key properties of 3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid?
3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid has a molecular weight of 263.36 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid is sourced from PubChem (CID 105355944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).