[(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate

C29H53NO5 — CID 169443055

IUPAC[(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCC(C)C)OC(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C29H53NO5/c1-6-7-8-9-10-11-12-13-14-17-24(34-29(33)26(30-21-31)19-23(4)5)20-27-25(28(32)35-27)18-15-16-22(2)3/h21-27H,6-20H2,1-5H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
InChIKeyHQBURDWUKDVUNN-FWEHEUNISA-N
MW495.75 g/mol
LogP6.74
Rot. Bonds22

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

[(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate (PubChem CID 169443055) has the molecular formula C29H53NO5 and a molecular weight of 495.75 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
PubChem CID169443055
Molecular FormulaC29H53NO5
Molecular Weight495.75 g/mol
Exact Mass495.39
IUPAC Name[(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCC(C)C)OC(=O)[C@H](CC(C)C)NC=O
InChIInChI=1S/C29H53NO5/c1-6-7-8-9-10-11-12-13-14-17-24(34-29(33)26(30-21-31)19-23(4)5)20-27-25(28(32)35-27)18-15-16-22(2)3/h21-27H,6-20H2,1-5H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
InChIKeyHQBURDWUKDVUNN-FWEHEUNISA-N
XLogP6.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.75
LogP ≤ 56.74
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'}

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Related Compounds

[(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
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-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate
CID 87625175
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
1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate
CID 87625110
[(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
(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 [(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate?
The IUPAC name of [(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate (CID 169443055) is [(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCC(C)C)OC(=O)[C@H](CC(C)C)NC=O.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate?
The InChIKey is HQBURDWUKDVUNN-FWEHEUNISA-N. The full InChI is InChI=1S/C29H53NO5/c1-6-7-8-9-10-11-12-13-14-17-24(34-29(33)26(30-21-31)19-23(4)5)20-27-25(28(32)35-27)18-15-16-22(2)3/h21-27H,6-20H2,1-5H3,(H,30,31)/t24-,25-,26-,27-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate?
[(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate has a molecular weight of 495.75 g/mol, XLogP of 6.74, 22 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-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate is sourced from PubChem (CID 169443055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).