[(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate

C25H37NO5 — CID 54332878

IUPAC[(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate
SMILESCCCCCC[C@@H]1C(=O)O[C@H]1CCCC[C@H](C)OC(=O)[C@H](Cc1ccccc1)NC=O
InChIInChI=1S/C25H37NO5/c1-3-4-5-9-15-21-23(31-24(21)28)16-11-10-12-19(2)30-25(29)22(26-18-27)17-20-13-7-6-8-14-20/h6-8,13-14,18-19,21-23H,3-5,9-12,15-17H2,1-2H3,(H,26,27)/t19-,21-,22-,23-/m0/s1
InChIKeySZOQBUCRLQOYAI-UDIDDNNKSA-N
MW431.57 g/mol
LogP4.35
Rot. Bonds16

About [(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate

[(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate (PubChem CID 54332878) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is [(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate
PubChem CID54332878
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Name[(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate
SMILESCCCCCC[C@@H]1C(=O)O[C@H]1CCCC[C@H](C)OC(=O)[C@H](Cc1ccccc1)NC=O
InChIInChI=1S/C25H37NO5/c1-3-4-5-9-15-21-23(31-24(21)28)16-11-10-12-19(2)30-25(29)22(26-18-27)17-20-13-7-6-8-14-20/h6-8,13-14,18-19,21-23H,3-5,9-12,15-17H2,1-2H3,(H,26,27)/t19-,21-,22-,23-/m0/s1
InChIKeySZOQBUCRLQOYAI-UDIDDNNKSA-N
XLogP4.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.35
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

(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
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 25140207
[(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-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 25140503
[(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
CID 169443055
N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide
CID 11420224
1-(3-hexyl-4-oxooxetan-2-yl)heptan-2-yl 2-formamido-3-methylbutanoate
CID 10222470
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]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
CID 54151622
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
(3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one
CID 11842892

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The IUPAC name of [(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate (CID 54332878) is [(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate.
What is the SMILES notation for [(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The canonical SMILES for [(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate is CCCCCC[C@@H]1C(=O)O[C@H]1CCCC[C@H](C)OC(=O)[C@H](Cc1ccccc1)NC=O.
What is the InChIKey of [(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate?
The InChIKey is SZOQBUCRLQOYAI-UDIDDNNKSA-N. The full InChI is InChI=1S/C25H37NO5/c1-3-4-5-9-15-21-23(31-24(21)28)16-11-10-12-19(2)30-25(29)22(26-18-27)17-20-13-7-6-8-14-20/h6-8,13-14,18-19,21-23H,3-5,9-12,15-17H2,1-2H3,(H,26,27)/t19-,21-,22-,23-/m0/s1.
What are the key properties of [(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate?
[(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate has a molecular weight of 431.57 g/mol, XLogP of 4.35, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate is sourced from PubChem (CID 54332878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).