[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate

C32H59NO5 — CID 54236955

IUPAC[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCCCCCCCC(N)=O
InChIInChI=1S/C32H59NO5/c1-3-5-7-9-10-11-12-15-18-22-27(26-29-28(32(36)38-29)23-19-8-6-4-2)37-31(35)25-21-17-14-13-16-20-24-30(33)34/h27-29H,3-26H2,1-2H3,(H2,33,34)/t27-,28-,29-/m0/s1
InChIKeyQNFSJRZDSLDRRL-AWCRTANDSA-N
MW537.83 g/mol
LogP8.33
Rot. Bonds27

About [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate (PubChem CID 54236955) has the molecular formula C32H59NO5 and a molecular weight of 537.83 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate
PubChem CID54236955
Molecular FormulaC32H59NO5
Molecular Weight537.83 g/mol
Exact Mass537.44
IUPAC Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCCCCCCCC(N)=O
InChIInChI=1S/C32H59NO5/c1-3-5-7-9-10-11-12-15-18-22-27(26-29-28(32(36)38-29)23-19-8-6-4-2)37-31(35)25-21-17-14-13-16-20-24-30(33)34/h27-29H,3-26H2,1-2H3,(H2,33,34)/t27-,28-,29-/m0/s1
InChIKeyQNFSJRZDSLDRRL-AWCRTANDSA-N
XLogP8.33
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate with MolForge

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Launch Full Analysis

Related Compounds

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] (2R)-5-oxopyrrolidine-2-carboxylate
CID 22848568
3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid
CID 173348168
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
[(2R)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-2-formamido-4-methylpentanoate
CID 58648986
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
CID 174860425
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 25140503
1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate
CID 126584476
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
[(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)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate?
The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate (CID 54236955) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCCCCCCCC(N)=O.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate?
The InChIKey is QNFSJRZDSLDRRL-AWCRTANDSA-N. The full InChI is InChI=1S/C32H59NO5/c1-3-5-7-9-10-11-12-15-18-22-27(26-29-28(32(36)38-29)23-19-8-6-4-2)37-31(35)25-21-17-14-13-16-20-24-30(33)34/h27-29H,3-26H2,1-2H3,(H2,33,34)/t27-,28-,29-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate?
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate has a molecular weight of 537.83 g/mol, XLogP of 8.33, 27 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]tridecan-2-yl] 10-amino-10-oxodecanoate is sourced from PubChem (CID 54236955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).