3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid

C9H15NO3S — CID 115730511

IUPAC3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/SC
InChIInChI=1S/C9H15NO3S/c1-3-10(6-4-9(12)13)8(11)5-7-14-2/h5,7H,3-4,6H2,1-2H3,(H,12,13)/b7-5+
InChIKeySUTZORCPKSBECT-FNORWQNLSA-N
MW217.29 g/mol
LogP1.19
Rot. Bonds6

About 3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid

3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid (PubChem CID 115730511) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid
PubChem CID115730511
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/SC
InChIInChI=1S/C9H15NO3S/c1-3-10(6-4-9(12)13)8(11)5-7-14-2/h5,7H,3-4,6H2,1-2H3,(H,12,13)/b7-5+
InChIKeySUTZORCPKSBECT-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 3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid (CID 115730511) is 3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)/C=C/SC.
What is the InChIKey of 3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid?
The InChIKey is SUTZORCPKSBECT-FNORWQNLSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-10(6-4-9(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 3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid?
3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic 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 3-[ethyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 115730511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).