[(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate

C22H33NO4 — CID 154716246

IUPAC[(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate
SMILESCCC[C@H]1CC(NC(C)=O)C[C@@H](C[C@H](CCc2ccccc2)OC(C)=O)O1
InChIInChI=1S/C22H33NO4/c1-4-8-20-13-19(23-16(2)24)14-22(27-20)15-21(26-17(3)25)12-11-18-9-6-5-7-10-18/h5-7,9-10,19-22H,4,8,11-15H2,1-3H3,(H,23,24)/t19?,20-,21-,22-/m0/s1
InChIKeyVXMRUNVNPVZFDP-JTGDWONASA-N
MW375.51 g/mol
LogP3.79
Rot. Bonds9

About [(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate

[(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate (PubChem CID 154716246) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is [(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate
PubChem CID154716246
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name[(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate
SMILESCCC[C@H]1CC(NC(C)=O)C[C@@H](C[C@H](CCc2ccccc2)OC(C)=O)O1
InChIInChI=1S/C22H33NO4/c1-4-8-20-13-19(23-16(2)24)14-22(27-20)15-21(26-17(3)25)12-11-18-9-6-5-7-10-18/h5-7,9-10,19-22H,4,8,11-15H2,1-3H3,(H,23,24)/t19?,20-,21-,22-/m0/s1
InChIKeyVXMRUNVNPVZFDP-JTGDWONASA-N
XLogP3.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate?
The IUPAC name of [(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate (CID 154716246) is [(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate is CCC[C@H]1CC(NC(C)=O)C[C@@H](C[C@H](CCc2ccccc2)OC(C)=O)O1.
What is the InChIKey of [(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate?
The InChIKey is VXMRUNVNPVZFDP-JTGDWONASA-N. The full InChI is InChI=1S/C22H33NO4/c1-4-8-20-13-19(23-16(2)24)14-22(27-20)15-21(26-17(3)25)12-11-18-9-6-5-7-10-18/h5-7,9-10,19-22H,4,8,11-15H2,1-3H3,(H,23,24)/t19?,20-,21-,22-/m0/s1.
What are the key properties of [(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate?
[(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate has a molecular weight of 375.51 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,6S)-4-acetamido-6-propyloxan-2-yl]-4-phenylbutan-2-yl] acetate is sourced from PubChem (CID 154716246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).