2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid

C14H23NO3S — CID 114227965

IUPAC2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid
SMILESCC(=O)NC(CCSC1/C=C\CCCCC1)C(=O)O
InChIInChI=1S/C14H23NO3S/c1-11(16)15-13(14(17)18)9-10-19-12-7-5-3-2-4-6-8-12/h5,7,12-13H,2-4,6,8-10H2,1H3,(H,15,16)(H,17,18)/b7-5-
InChIKeyVLPSBIWWRNXRSJ-ALCCZGGFSA-N
MW285.41 g/mol
LogP2.59
Rot. Bonds6

About 2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid

2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid (PubChem CID 114227965) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid
PubChem CID114227965
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid
SMILESCC(=O)NC(CCSC1/C=C\CCCCC1)C(=O)O
InChIInChI=1S/C14H23NO3S/c1-11(16)15-13(14(17)18)9-10-19-12-7-5-3-2-4-6-8-12/h5,7,12-13H,2-4,6,8-10H2,1H3,(H,15,16)(H,17,18)/b7-5-
InChIKeyVLPSBIWWRNXRSJ-ALCCZGGFSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid?
The IUPAC name of 2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid (CID 114227965) is 2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid is CC(=O)NC(CCSC1/C=C\CCCCC1)C(=O)O.
What is the InChIKey of 2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid?
The InChIKey is VLPSBIWWRNXRSJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-11(16)15-13(14(17)18)9-10-19-12-7-5-3-2-4-6-8-12/h5,7,12-13H,2-4,6,8-10H2,1H3,(H,15,16)(H,17,18)/b7-5-.
What are the key properties of 2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid?
2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid has a molecular weight of 285.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid is sourced from PubChem (CID 114227965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).