2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid

C8H15NO4S — CID 54003546

IUPAC2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid
SMILESC/C=C/CS(=O)ON(C)C(C)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-4-5-6-14(12)13-9(3)7(2)8(10)11/h4-5,7H,6H2,1-3H3,(H,10,11)/b5-4+
InChIKeyBFYIFQCGEUGMSG-SNAWJCMRSA-N
MW221.28 g/mol
LogP0.56
Rot. Bonds6

About 2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid

2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid (PubChem CID 54003546) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid
PubChem CID54003546
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid
SMILESC/C=C/CS(=O)ON(C)C(C)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-4-5-6-14(12)13-9(3)7(2)8(10)11/h4-5,7H,6H2,1-3H3,(H,10,11)/b5-4+
InChIKeyBFYIFQCGEUGMSG-SNAWJCMRSA-N
XLogP0.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] acetamidomethanesulfinate
CID 54477851
2-[(5-ethylthiophen-2-yl)sulfinyloxy-methylamino]propanoic acid
CID 54002179
trimethylsilyl (Z,4S,5R)-4-methoxy-5-methyl-6-oxooct-2-ene-1-sulfinate
CID 10979709
2-[(4-acetamidophenyl)sulfinyloxy-methylamino]propanoic acid
CID 54559702
2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 3371803
(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 5289446
2-[[(E)-but-2-enyl]-methylamino]propanedioic acid
CID 172778967
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876
2-[but-2-ynylsulfinyloxy(methyl)amino]propanoic acid;[[1-(hydroxyamino)-1-oxopropan-2-yl]-methylamino] but-2-yne-1-sulfinate;methyl 2-(but-2-ynylsulfinyloxyamino)propanoate;methyl 2-(methylsulfinyloxyamino)propanoate
CID 54503380
(2S)-2-(dimethylamino)propanoic acid;hydrochloride
CID 71350321
2-but-2-enoxycarbonylbutanoic acid
CID 71372006
2-[[(E)-3-chloroprop-2-enyl]-methylamino]propanoic acid
CID 62637426

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid?
The IUPAC name of 2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid (CID 54003546) is 2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid.
What is the SMILES notation for 2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid?
The canonical SMILES for 2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid is C/C=C/CS(=O)ON(C)C(C)C(=O)O.
What is the InChIKey of 2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid?
The InChIKey is BFYIFQCGEUGMSG-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-4-5-6-14(12)13-9(3)7(2)8(10)11/h4-5,7H,6H2,1-3H3,(H,10,11)/b5-4+.
What are the key properties of 2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid?
2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid has a molecular weight of 221.28 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enyl]sulfinyloxy-methylamino]propanoic acid is sourced from PubChem (CID 54003546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).