4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate

C24H30O5 — CID 160771579

IUPAC4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@H](c1ccccc1)[C@H](C)Oc1ccccc1
InChIInChI=1S/C24H30O5/c1-17(16-21(25)29-24(3,4)5)23(26)28-22(19-12-8-6-9-13-19)18(2)27-20-14-10-7-11-15-20/h6-15,17-18,22H,16H2,1-5H3/t17-,18+,22+/m1/s1
InChIKeyRZJRVSVYQVBPHO-FGSXEWAUSA-N
MW398.50 g/mol
LogP5.11
Rot. Bonds8

About 4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate

4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate (PubChem CID 160771579) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate
PubChem CID160771579
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@H](c1ccccc1)[C@H](C)Oc1ccccc1
InChIInChI=1S/C24H30O5/c1-17(16-21(25)29-24(3,4)5)23(26)28-22(19-12-8-6-9-13-19)18(2)27-20-14-10-7-11-15-20/h6-15,17-18,22H,16H2,1-5H3/t17-,18+,22+/m1/s1
InChIKeyRZJRVSVYQVBPHO-FGSXEWAUSA-N
XLogP5.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-tert-butyl 1-O-[(2S,3R)-2-phenoxypentan-3-yl] (2R)-2-methylbutanedioate
CID 162021505
4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate
CID 159281256
4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 161325187
4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161172389
4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate
CID 158065341
4-O-tert-butyl 1-O-[(1R,2S)-1-cyclohexyl-1-phenoxypropan-2-yl] (2R)-2-methylbutanedioate
CID 157118518
4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 157361232
4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate
CID 160896466
4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate
CID 161200562
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161303169

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate (CID 160771579) is 4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate is C[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@H](c1ccccc1)[C@H](C)Oc1ccccc1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate?
The InChIKey is RZJRVSVYQVBPHO-FGSXEWAUSA-N. The full InChI is InChI=1S/C24H30O5/c1-17(16-21(25)29-24(3,4)5)23(26)28-22(19-12-8-6-9-13-19)18(2)27-20-14-10-7-11-15-20/h6-15,17-18,22H,16H2,1-5H3/t17-,18+,22+/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate?
4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate has a molecular weight of 398.50 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate is sourced from PubChem (CID 160771579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).