[(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate

C24H45NO4 — CID 11189099

IUPAC[(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate
SMILESCCCCCCCCCCCCCCC[C@H]1O[C@]1(C)C(=O)N[C@@H](C)COC(C)=O
InChIInChI=1S/C24H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-24(4,29-22)23(27)25-20(2)19-28-21(3)26/h20,22H,5-19H2,1-4H3,(H,25,27)/t20-,22+,24-/m0/s1
InChIKeyMILXVDLKZSMGBO-FJIJXJHWSA-N
MW411.63 g/mol
LogP5.69
Rot. Bonds18

About [(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate

[(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate (PubChem CID 11189099) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is [(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate
PubChem CID11189099
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Name[(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate
SMILESCCCCCCCCCCCCCCC[C@H]1O[C@]1(C)C(=O)N[C@@H](C)COC(C)=O
InChIInChI=1S/C24H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-24(4,29-22)23(27)25-20(2)19-28-21(3)26/h20,22H,5-19H2,1-4H3,(H,25,27)/t20-,22+,24-/m0/s1
InChIKeyMILXVDLKZSMGBO-FJIJXJHWSA-N
XLogP5.69
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate?
The IUPAC name of [(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate (CID 11189099) is [(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate.
What is the SMILES notation for [(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate?
The canonical SMILES for [(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate is CCCCCCCCCCCCCCC[C@H]1O[C@]1(C)C(=O)N[C@@H](C)COC(C)=O.
What is the InChIKey of [(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate?
The InChIKey is MILXVDLKZSMGBO-FJIJXJHWSA-N. The full InChI is InChI=1S/C24H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-24(4,29-22)23(27)25-20(2)19-28-21(3)26/h20,22H,5-19H2,1-4H3,(H,25,27)/t20-,22+,24-/m0/s1.
What are the key properties of [(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate?
[(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate has a molecular weight of 411.63 g/mol, XLogP of 5.69, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl] acetate is sourced from PubChem (CID 11189099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).