3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid

C9H15NO3S — CID 115924075

IUPAC3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid
SMILESCS/C=C/C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C9H15NO3S/c1-7(5-9(12)13)6-10-8(11)3-4-14-2/h3-4,7H,5-6H2,1-2H3,(H,10,11)(H,12,13)/b4-3+
InChIKeyHWIVYUYYNDTBPZ-ONEGZZNKSA-N
MW217.29 g/mol
LogP1.09
Rot. Bonds6

About 3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid

3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid (PubChem CID 115924075) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid
PubChem CID115924075
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid
SMILESCS/C=C/C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C9H15NO3S/c1-7(5-9(12)13)6-10-8(11)3-4-14-2/h3-4,7H,5-6H2,1-2H3,(H,10,11)(H,12,13)/b4-3+
InChIKeyHWIVYUYYNDTBPZ-ONEGZZNKSA-N
XLogP1.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 115344698
4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81064487
(E)-N-[(2S)-1-aminopropan-2-yl]-3-methylsulfanylprop-2-enamide
CID 131248313
3-methyl-4-(2-methylbutanoylamino)butanoic acid
CID 81064601
3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662992
4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 77055688
(E)-5-methylsulfanyl-3-oxopent-4-enoic acid
CID 154603702
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069914
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 81072242
3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid
CID 81072394

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid (CID 115924075) is 3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid is CS/C=C/C(=O)NCC(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid?
The InChIKey is HWIVYUYYNDTBPZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-7(5-9(12)13)6-10-8(11)3-4-14-2/h3-4,7H,5-6H2,1-2H3,(H,10,11)(H,12,13)/b4-3+.
What are the key properties of 3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid?
3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid has a molecular weight of 217.29 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 115924075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).