(2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid

C23H27NO6 — CID 46173828

IUPAC(2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid
SMILESCC(=O)NC(C(=O)OC(/C=C/C=C\C=C\C(=O)O)C1(C)CO1)C(C)c1ccccc1
InChIInChI=1S/C23H27NO6/c1-16(18-11-7-6-8-12-18)21(24-17(2)25)22(28)30-19(23(3)15-29-23)13-9-4-5-10-14-20(26)27/h4-14,16,19,21H,15H2,1-3H3,(H,24,25)(H,26,27)/b5-4-,13-9+,14-10+
InChIKeyHGSOUJPIFSDBKJ-OUYMFVGOSA-N
MW413.47 g/mol
LogP2.75
Rot. Bonds10

About (2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid

(2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid (PubChem CID 46173828) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid
PubChem CID46173828
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid
SMILESCC(=O)NC(C(=O)OC(/C=C/C=C\C=C\C(=O)O)C1(C)CO1)C(C)c1ccccc1
InChIInChI=1S/C23H27NO6/c1-16(18-11-7-6-8-12-18)21(24-17(2)25)22(28)30-19(23(3)15-29-23)13-9-4-5-10-14-20(26)27/h4-14,16,19,21H,15H2,1-3H3,(H,24,25)(H,26,27)/b5-4-,13-9+,14-10+
InChIKeyHGSOUJPIFSDBKJ-OUYMFVGOSA-N
XLogP2.75
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-methoxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
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(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,13,15,21,25-hexamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
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(3R,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid (CID 46173828) is (2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid is CC(=O)NC(C(=O)OC(/C=C/C=C\C=C\C(=O)O)C1(C)CO1)C(C)c1ccccc1.
What is the InChIKey of (2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid?
The InChIKey is HGSOUJPIFSDBKJ-OUYMFVGOSA-N. The full InChI is InChI=1S/C23H27NO6/c1-16(18-11-7-6-8-12-18)21(24-17(2)25)22(28)30-19(23(3)15-29-23)13-9-4-5-10-14-20(26)27/h4-14,16,19,21H,15H2,1-3H3,(H,24,25)(H,26,27)/b5-4-,13-9+,14-10+.
What are the key properties of (2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid?
(2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid has a molecular weight of 413.47 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 46173828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).