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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Related Compounds

3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid
CID 55029169
2-oxo-2-(propan-2-ylamino)acetic acid
CID 7183008
2-(2-amino-2-methylpropyl)sulfinyl-N-propan-2-ylpropanamide
CID 81188895
3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
CID 107913267
3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid
CID 66113496
2-(4-fluorophenyl)sulfinyl-N-propan-2-ylpropanamide
CID 63791044
2,2,3-trimethyl-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 58462322
2-hydroxy-3-methyl-N-propan-2-ylpentanamide
CID 59882624
cyclopentane;propan-2-ylcarbamic acid
CID 169143516
2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid
CID 154824820
2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
CID 43466197
2-(2-amino-6-chlorophenyl)sulfinyl-N-propan-2-ylpropanamide
CID 81184113

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).