[(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate

C23H30O2 — CID 142400328

IUPAC[(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate
SMILESCc1ccc(C)c([C@@H](C(C)C)[C@H](C)OC(=O)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C23H30O2/c1-15(2)22(21-14-16(3)12-13-17(21)4)19(6)25-23(24)18(5)20-10-8-7-9-11-20/h7-15,18-19,22H,1-6H3/t18-,19-,22-/m0/s1
InChIKeyXHTQEFNUYKSMDH-IPJJNNNSSA-N
MW338.49 g/mol
LogP5.78
Rot. Bonds6

About [(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate

[(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate (PubChem CID 142400328) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is [(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate
PubChem CID142400328
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name[(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate
SMILESCc1ccc(C)c([C@@H](C(C)C)[C@H](C)OC(=O)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C23H30O2/c1-15(2)22(21-14-16(3)12-13-17(21)4)19(6)25-23(24)18(5)20-10-8-7-9-11-20/h7-15,18-19,22H,1-6H3/t18-,19-,22-/m0/s1
InChIKeyXHTQEFNUYKSMDH-IPJJNNNSSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate?
The IUPAC name of [(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate (CID 142400328) is [(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate.
What is the SMILES notation for [(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate?
The canonical SMILES for [(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate is Cc1ccc(C)c([C@@H](C(C)C)[C@H](C)OC(=O)[C@@H](C)c2ccccc2)c1.
What is the InChIKey of [(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate?
The InChIKey is XHTQEFNUYKSMDH-IPJJNNNSSA-N. The full InChI is InChI=1S/C23H30O2/c1-15(2)22(21-14-16(3)12-13-17(21)4)19(6)25-23(24)18(5)20-10-8-7-9-11-20/h7-15,18-19,22H,1-6H3/t18-,19-,22-/m0/s1.
What are the key properties of [(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate?
[(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate has a molecular weight of 338.49 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate is sourced from PubChem (CID 142400328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).