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

C22H37NO5 — CID 86743995

IUPAC1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
SMILESC=CCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C22H37NO5/c1-5-7-9-10-12-18-20(28-21(18)25)14-17(11-8-6-2)27-22(26)19(23-15-24)13-16(3)4/h6,15-20H,2,5,7-14H2,1,3-4H3,(H,23,24)/t17?,18-,19-,20-/m0/s1
InChIKeyOIDFTOKFEYKUAA-NIVVRJPPSA-N
MW395.54 g/mol
LogP3.93
Rot. Bonds16

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

1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate (PubChem CID 86743995) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate.

Molecular Properties

Compound Name1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
PubChem CID86743995
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Name1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
SMILESC=CCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C22H37NO5/c1-5-7-9-10-12-18-20(28-21(18)25)14-17(11-8-6-2)27-22(26)19(23-15-24)13-16(3)4/h6,15-20H,2,5,7-14H2,1,3-4H3,(H,23,24)/t17?,18-,19-,20-/m0/s1
InChIKeyOIDFTOKFEYKUAA-NIVVRJPPSA-N
XLogP3.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.93
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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Related Compounds

1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
CID 54151622
[(2R)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 2-formamido-4-methylpentanoate
CID 59434861
[(2R)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-2-formamido-4-methylpentanoate
CID 58648986
[(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
CID 169443055
[(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate
CID 11038467
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
CID 54426591
1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate
CID 87625175
1-(3-hexyl-4-oxooxetan-2-yl)heptan-2-yl 2-formamido-3-methylbutanoate
CID 10222470
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate
CID 45378906
N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide
CID 11420224
1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate
CID 87625110
(3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate
CID 159387625

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate?
The IUPAC name of 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate (CID 86743995) is 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate.
What is the SMILES notation for 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate?
The canonical SMILES for 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate is C=CCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O.
What is the InChIKey of 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate?
The InChIKey is OIDFTOKFEYKUAA-NIVVRJPPSA-N. The full InChI is InChI=1S/C22H37NO5/c1-5-7-9-10-12-18-20(28-21(18)25)14-17(11-8-6-2)27-22(26)19(23-15-24)13-16(3)4/h6,15-20H,2,5,7-14H2,1,3-4H3,(H,23,24)/t17?,18-,19-,20-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate?
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate has a molecular weight of 395.54 g/mol, XLogP of 3.93, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate is sourced from PubChem (CID 86743995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).