3-amino-2-butylsulfinylpropanoic acid

C7H15NO3S — CID 64686495

IUPAC3-amino-2-butylsulfinylpropanoic acid
SMILESCCCCS(=O)C(CN)C(=O)O
InChIInChI=1S/C7H15NO3S/c1-2-3-4-12(11)6(5-8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
InChIKeySXKPBMLUIOVZRU-UHFFFAOYSA-N
MW193.27 g/mol
LogP-0.05
Rot. Bonds6

About 3-amino-2-butylsulfinylpropanoic acid

3-amino-2-butylsulfinylpropanoic acid (PubChem CID 64686495) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 3-amino-2-butylsulfinylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-butylsulfinylpropanoic acid
PubChem CID64686495
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name3-amino-2-butylsulfinylpropanoic acid
SMILESCCCCS(=O)C(CN)C(=O)O
InChIInChI=1S/C7H15NO3S/c1-2-3-4-12(11)6(5-8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
InChIKeySXKPBMLUIOVZRU-UHFFFAOYSA-N
XLogP-0.05
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-octylsulfinylbutanoic acid
CID 105355416
2-propylsulfinylbutanoic acid
CID 61304744
2-hexylsulfinyl-3-phenylpropanoic acid
CID 60982355
2-pentylsulfinylnonanamide
CID 87719790
2-(3-ethylsulfonylpropylsulfinyl)butanoic acid
CID 105355506
2-pentylsulfinylpropan-1-amine
CID 81186667
3-methyl-2-nonylsulfinylbutanoic acid
CID 105355808
2-(3-methylbutylsulfinyl)pentanoic acid
CID 107753421
(2R)-2-amino-4-[(R)-butylsulfinyl]butanoic acid
CID 14071075
(2R)-2-amino-4-butylsulfinylbutanoic acid
CID 46780925
2-nonylsulfinylpropan-1-amine
CID 81187131
3-octylsulfinylbutanoic acid
CID 66114161

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-butylsulfinylpropanoic acid?
The IUPAC name of 3-amino-2-butylsulfinylpropanoic acid (CID 64686495) is 3-amino-2-butylsulfinylpropanoic acid.
What is the SMILES notation for 3-amino-2-butylsulfinylpropanoic acid?
The canonical SMILES for 3-amino-2-butylsulfinylpropanoic acid is CCCCS(=O)C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-butylsulfinylpropanoic acid?
The InChIKey is SXKPBMLUIOVZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-2-3-4-12(11)6(5-8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10).
What are the key properties of 3-amino-2-butylsulfinylpropanoic acid?
3-amino-2-butylsulfinylpropanoic acid has a molecular weight of 193.27 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-butylsulfinylpropanoic acid is sourced from PubChem (CID 64686495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).