(3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one

C29H49NO3 — CID 24971448

IUPAC(3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one
SMILESCCCCCCCCCCC[C@H](O)C[C@H]1[C@H](CCCCCC)C(=O)N1OCc1ccccc1
InChIInChI=1S/C29H49NO3/c1-3-5-7-9-10-11-12-13-17-21-26(31)23-28-27(22-18-8-6-4-2)29(32)30(28)33-24-25-19-15-14-16-20-25/h14-16,19-20,26-28,31H,3-13,17-18,21-24H2,1-2H3/t26-,27-,28-/m0/s1
InChIKeyMIMIBHJFIRJLRW-KCHLEUMXSA-N
MW459.72 g/mol
LogP7.59
Rot. Bonds20

About (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one

(3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one (PubChem CID 24971448) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one
PubChem CID24971448
Molecular FormulaC29H49NO3
Molecular Weight459.72 g/mol
Exact Mass459.37
IUPAC Name(3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one
SMILESCCCCCCCCCCC[C@H](O)C[C@H]1[C@H](CCCCCC)C(=O)N1OCc1ccccc1
InChIInChI=1S/C29H49NO3/c1-3-5-7-9-10-11-12-13-17-21-26(31)23-28-27(22-18-8-6-4-2)29(32)30(28)33-24-25-19-15-14-16-20-25/h14-16,19-20,26-28,31H,3-13,17-18,21-24H2,1-2H3/t26-,27-,28-/m0/s1
InChIKeyMIMIBHJFIRJLRW-KCHLEUMXSA-N
XLogP7.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one (CID 24971448) is (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one is CCCCCCCCCCC[C@H](O)C[C@H]1[C@H](CCCCCC)C(=O)N1OCc1ccccc1.
What is the InChIKey of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one?
The InChIKey is MIMIBHJFIRJLRW-KCHLEUMXSA-N. The full InChI is InChI=1S/C29H49NO3/c1-3-5-7-9-10-11-12-13-17-21-26(31)23-28-27(22-18-8-6-4-2)29(32)30(28)33-24-25-19-15-14-16-20-25/h14-16,19-20,26-28,31H,3-13,17-18,21-24H2,1-2H3/t26-,27-,28-/m0/s1.
What are the key properties of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one?
(3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one has a molecular weight of 459.72 g/mol, XLogP of 7.59, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-1-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 24971448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).