ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate

C24H27NO5S — CID 71659093

IUPACethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate
SMILESCCOS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)CCC(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H27NO5S/c1-2-30-31(28,29)18-17-22(19-21-11-7-4-8-12-21)25-24(27)16-15-23(26)14-13-20-9-5-3-6-10-20/h3-14,17-18,22H,2,15-16,19H2,1H3,(H,25,27)/b14-13+,18-17+/t22-/m1/s1
InChIKeyPBDVEZHFEYFLGJ-FKCKLWRYSA-N
MW441.55 g/mol
LogP3.66
Rot. Bonds12

About ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate

ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate (PubChem CID 71659093) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate.

Molecular Properties

Compound Nameethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate
PubChem CID71659093
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Nameethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate
SMILESCCOS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)CCC(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H27NO5S/c1-2-30-31(28,29)18-17-22(19-21-11-7-4-8-12-21)25-24(27)16-15-23(26)14-13-20-9-5-3-6-10-20/h3-14,17-18,22H,2,15-16,19H2,1H3,(H,25,27)/b14-13+,18-17+/t22-/m1/s1
InChIKeyPBDVEZHFEYFLGJ-FKCKLWRYSA-N
XLogP3.66
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate?
The IUPAC name of ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate (CID 71659093) is ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate.
What is the SMILES notation for ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate?
The canonical SMILES for ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate is CCOS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)CCC(=O)/C=C/c1ccccc1.
What is the InChIKey of ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate?
The InChIKey is PBDVEZHFEYFLGJ-FKCKLWRYSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-2-30-31(28,29)18-17-22(19-21-11-7-4-8-12-21)25-24(27)16-15-23(26)14-13-20-9-5-3-6-10-20/h3-14,17-18,22H,2,15-16,19H2,1H3,(H,25,27)/b14-13+,18-17+/t22-/m1/s1.
What are the key properties of ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate?
ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate has a molecular weight of 441.55 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate is sourced from PubChem (CID 71659093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).