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

C9H15NO3S — CID 115729899

IUPAC4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid
SMILESCS/C=C/C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C9H15NO3S/c1-10(6-3-4-9(12)13)8(11)5-7-14-2/h5,7H,3-4,6H2,1-2H3,(H,12,13)/b7-5+
InChIKeyGPANFSQFYNOHDX-FNORWQNLSA-N
MW217.29 g/mol
LogP1.19
Rot. Bonds6

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

4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid (PubChem CID 115729899) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid
PubChem CID115729899
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid
SMILESCS/C=C/C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C9H15NO3S/c1-10(6-3-4-9(12)13)8(11)5-7-14-2/h5,7H,3-4,6H2,1-2H3,(H,12,13)/b7-5+
InChIKeyGPANFSQFYNOHDX-FNORWQNLSA-N
XLogP1.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid (CID 115729899) is 4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid is CS/C=C/C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid?
The InChIKey is GPANFSQFYNOHDX-FNORWQNLSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-10(6-3-4-9(12)13)8(11)5-7-14-2/h5,7H,3-4,6H2,1-2H3,(H,12,13)/b7-5+.
What are the key properties of 4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid?
4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid has a molecular weight of 217.29 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 115729899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).