[(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate

C32H49NO5 — CID 24971287

IUPAC[(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate
SMILESCCCCCCC/C=C/CC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O
InChIInChI=1S/C32H49NO5/c1-3-5-7-9-10-11-12-13-17-21-27(24-30-28(31(35)38-30)22-18-8-6-4-2)37-32(36)29(33-25-34)23-26-19-15-14-16-20-26/h12-16,19-20,25,27-30H,3-11,17-18,21-24H2,1-2H3,(H,33,34)/b13-12+/t27-,28-,29-,30-/m0/s1
InChIKeyCHBMTUAOXUPFDI-KQFBEPMRSA-N
MW527.75 g/mol
LogP6.85
Rot. Bonds22

About [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate

[(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate (PubChem CID 24971287) has the molecular formula C32H49NO5 and a molecular weight of 527.75 g/mol. Its IUPAC name is [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate
PubChem CID24971287
Molecular FormulaC32H49NO5
Molecular Weight527.75 g/mol
Exact Mass527.36
IUPAC Name[(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate
SMILESCCCCCCC/C=C/CC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O
InChIInChI=1S/C32H49NO5/c1-3-5-7-9-10-11-12-13-17-21-27(24-30-28(31(35)38-30)22-18-8-6-4-2)37-32(36)29(33-25-34)23-26-19-15-14-16-20-26/h12-16,19-20,25,27-30H,3-11,17-18,21-24H2,1-2H3,(H,33,34)/b13-12+/t27-,28-,29-,30-/m0/s1
InChIKeyCHBMTUAOXUPFDI-KQFBEPMRSA-N
XLogP6.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The IUPAC name of [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate (CID 24971287) is [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate.
What is the SMILES notation for [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The canonical SMILES for [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate is CCCCCCC/C=C/CC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O.
What is the InChIKey of [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The InChIKey is CHBMTUAOXUPFDI-KQFBEPMRSA-N. The full InChI is InChI=1S/C32H49NO5/c1-3-5-7-9-10-11-12-13-17-21-27(24-30-28(31(35)38-30)22-18-8-6-4-2)37-32(36)29(33-25-34)23-26-19-15-14-16-20-26/h12-16,19-20,25,27-30H,3-11,17-18,21-24H2,1-2H3,(H,33,34)/b13-12+/t27-,28-,29-,30-/m0/s1.
What are the key properties of [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate?
[(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate has a molecular weight of 527.75 g/mol, XLogP of 6.85, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate is sourced from PubChem (CID 24971287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).