3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid

C5H8INO3S — CID 134572230

IUPAC3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)C(CC(=O)O)SI
InChIInChI=1S/C5H8INO3S/c1-7-5(10)3(11-6)2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9)
InChIKeyFVCJFOPALXBUKE-UHFFFAOYSA-N
MW289.09 g/mol
LogP0.66
Rot. Bonds4

About 3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid

3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid (PubChem CID 134572230) has the molecular formula C5H8INO3S and a molecular weight of 289.09 g/mol. Its IUPAC name is 3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid
PubChem CID134572230
Molecular FormulaC5H8INO3S
Molecular Weight289.09 g/mol
Exact Mass288.93
IUPAC Name3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)C(CC(=O)O)SI
InChIInChI=1S/C5H8INO3S/c1-7-5(10)3(11-6)2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9)
InChIKeyFVCJFOPALXBUKE-UHFFFAOYSA-N
XLogP0.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(methylcarbamoyl)butanedioic acid
CID 163667054
4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid
CID 147876224
4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid
CID 23556652
4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid
CID 91434788
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134578735
3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
CID 62232320
3-[ethyl-[1-(methylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 62826739
3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 66138721
triethyl-[1-(methylamino)-1-oxopropan-2-yl]azanium;yttrium
CID 158864254
2-(1-hydroxyethylsulfanyl)butanedioic acid
CID 174718817
2,3-diiodo-4-(methylamino)-4-oxobutanoic acid
CID 134572222
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148

Frequently Asked Questions

What is the IUPAC name of 3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid (CID 134572230) is 3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid is CNC(=O)C(CC(=O)O)SI.
What is the InChIKey of 3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is FVCJFOPALXBUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8INO3S/c1-7-5(10)3(11-6)2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9).
What are the key properties of 3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid?
3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 289.09 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 134572230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).