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

C25H35NO5 — CID 24971293

IUPAC[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate
SMILESC=CCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O
InChIInChI=1S/C25H35NO5/c1-3-5-7-11-15-21-23(31-24(21)28)17-20(14-6-4-2)30-25(29)22(26-18-27)16-19-12-9-8-10-13-19/h4,8-10,12-13,18,20-23H,2-3,5-7,11,14-17H2,1H3,(H,26,27)/t20-,21-,22-,23-/m0/s1
InChIKeyKNNBWNDMPJDPEY-MLCQCVOFSA-N
MW429.56 g/mol
LogP4.12
Rot. Bonds16

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

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate (PubChem CID 24971293) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate
PubChem CID24971293
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate
SMILESC=CCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O
InChIInChI=1S/C25H35NO5/c1-3-5-7-11-15-21-23(31-24(21)28)17-20(14-6-4-2)30-25(29)22(26-18-27)16-19-12-9-8-10-13-19/h4,8-10,12-13,18,20-23H,2-3,5-7,11,14-17H2,1H3,(H,26,27)/t20-,21-,22-,23-/m0/s1
InChIKeyKNNBWNDMPJDPEY-MLCQCVOFSA-N
XLogP4.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.12
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 [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate (CID 24971293) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate is C=CCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The InChIKey is KNNBWNDMPJDPEY-MLCQCVOFSA-N. The full InChI is InChI=1S/C25H35NO5/c1-3-5-7-11-15-21-23(31-24(21)28)17-20(14-6-4-2)30-25(29)22(26-18-27)16-19-12-9-8-10-13-19/h4,8-10,12-13,18,20-23H,2-3,5-7,11,14-17H2,1H3,(H,26,27)/t20-,21-,22-,23-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate?
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate has a molecular weight of 429.56 g/mol, XLogP of 4.12, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl] (2S)-2-formamido-3-phenylpropanoate is sourced from PubChem (CID 24971293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).