1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate

C28H51NO7 — CID 87625110

IUPAC1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate
SMILESCCCCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1OCCOC)OC(=O)C(CC(C)C)NC=O
InChIInChI=1S/C28H51NO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(35-27(31)24(29-21-30)19-22(2)3)20-25-26(28(32)36-25)34-18-17-33-4/h21-26H,5-20H2,1-4H3,(H,29,30)/t23?,24?,25-,26-/m0/s1
InChIKeyLAYIJAGBWGSHNH-HDLCADABSA-N
MW513.72 g/mol
LogP5.11
Rot. Bonds24

About 1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate

1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate (PubChem CID 87625110) has the molecular formula C28H51NO7 and a molecular weight of 513.72 g/mol. Its IUPAC name is 1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate.

Molecular Properties

Compound Name1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate
PubChem CID87625110
Molecular FormulaC28H51NO7
Molecular Weight513.72 g/mol
Exact Mass513.37
IUPAC Name1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate
SMILESCCCCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1OCCOC)OC(=O)C(CC(C)C)NC=O
InChIInChI=1S/C28H51NO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(35-27(31)24(29-21-30)19-22(2)3)20-25-26(28(32)36-25)34-18-17-33-4/h21-26H,5-20H2,1-4H3,(H,29,30)/t23?,24?,25-,26-/m0/s1
InChIKeyLAYIJAGBWGSHNH-HDLCADABSA-N
XLogP5.11
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate
CID 87625175
[(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
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
CID 54151622
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
CID 86743995
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
CID 54426591
[(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-(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
(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
N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide
CID 11420224

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate?
The IUPAC name of 1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate (CID 87625110) is 1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate.
What is the SMILES notation for 1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate?
The canonical SMILES for 1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate is CCCCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1OCCOC)OC(=O)C(CC(C)C)NC=O.
What is the InChIKey of 1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate?
The InChIKey is LAYIJAGBWGSHNH-HDLCADABSA-N. The full InChI is InChI=1S/C28H51NO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(35-27(31)24(29-21-30)19-22(2)3)20-25-26(28(32)36-25)34-18-17-33-4/h21-26H,5-20H2,1-4H3,(H,29,30)/t23?,24?,25-,26-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate?
1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate has a molecular weight of 513.72 g/mol, XLogP of 5.11, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate is sourced from PubChem (CID 87625110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).