2-acetamido-3-butan-2-ylsulfinylpropanoic acid

C9H17NO4S — CID 64583711

IUPAC2-acetamido-3-butan-2-ylsulfinylpropanoic acid
SMILESCCC(C)S(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-4-6(2)15(14)5-8(9(12)13)10-7(3)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyYVZOSSDSCLYXOP-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.12
Rot. Bonds6

About 2-acetamido-3-butan-2-ylsulfinylpropanoic acid

2-acetamido-3-butan-2-ylsulfinylpropanoic acid (PubChem CID 64583711) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-acetamido-3-butan-2-ylsulfinylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-butan-2-ylsulfinylpropanoic acid
PubChem CID64583711
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-acetamido-3-butan-2-ylsulfinylpropanoic acid
SMILESCCC(C)S(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-4-6(2)15(14)5-8(9(12)13)10-7(3)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyYVZOSSDSCLYXOP-UHFFFAOYSA-N
XLogP0.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(1-methoxypropan-2-ylsulfinyl)propanoic acid
CID 107768656
2-acetamido-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid
CID 107768730
2-acetamido-3-(difluoromethylsulfinyl)propanoic acid
CID 107768785
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
2-acetamido-3-(1-cyanopropylsulfinyl)propanoic acid
CID 107768767
2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
(2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid
CID 114000131
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-butan-2-ylsulfinylpropanoic acid?
The IUPAC name of 2-acetamido-3-butan-2-ylsulfinylpropanoic acid (CID 64583711) is 2-acetamido-3-butan-2-ylsulfinylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-butan-2-ylsulfinylpropanoic acid?
The canonical SMILES for 2-acetamido-3-butan-2-ylsulfinylpropanoic acid is CCC(C)S(=O)CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-butan-2-ylsulfinylpropanoic acid?
The InChIKey is YVZOSSDSCLYXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-4-6(2)15(14)5-8(9(12)13)10-7(3)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-acetamido-3-butan-2-ylsulfinylpropanoic acid?
2-acetamido-3-butan-2-ylsulfinylpropanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-butan-2-ylsulfinylpropanoic acid is sourced from PubChem (CID 64583711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).