4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate

C21H32O4 — CID 161172389

IUPAC4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
SMILESCC(C)[C@@H](c1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H32O4/c1-14(2)19(17-11-9-8-10-12-17)16(4)24-20(23)15(3)13-18(22)25-21(5,6)7/h8-12,14-16,19H,13H2,1-7H3/t15-,16+,19-/m1/s1
InChIKeyURIWOUKMDDOXAE-JTDSTZFVSA-N
MW348.48 g/mol
LogP4.73
Rot. Bonds7

About 4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate

4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate (PubChem CID 161172389) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
PubChem CID161172389
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
SMILESCC(C)[C@@H](c1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H32O4/c1-14(2)19(17-11-9-8-10-12-17)16(4)24-20(23)15(3)13-18(22)25-21(5,6)7/h8-12,14-16,19H,13H2,1-7H3/t15-,16+,19-/m1/s1
InChIKeyURIWOUKMDDOXAE-JTDSTZFVSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 161325187
4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate
CID 160771579
4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161403303
4-O-tert-butyl 1-O-[(2S,3S)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 162196489
1-O-[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 161234152
4-O-tert-butyl 1-O-[(2S,3R)-2-phenoxypentan-3-yl] (2R)-2-methylbutanedioate
CID 162021505
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate
CID 159281256
4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate
CID 158065341
1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 160875885
4-O-tert-butyl 1-O-[(2S,3R)-3-phenylmethoxyhex-5-en-2-yl] (2R)-2-methylbutanedioate
CID 157380903

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate (CID 161172389) is 4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate is CC(C)[C@@H](c1ccccc1)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate?
The InChIKey is URIWOUKMDDOXAE-JTDSTZFVSA-N. The full InChI is InChI=1S/C21H32O4/c1-14(2)19(17-11-9-8-10-12-17)16(4)24-20(23)15(3)13-18(22)25-21(5,6)7/h8-12,14-16,19H,13H2,1-7H3/t15-,16+,19-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate?
4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate has a molecular weight of 348.48 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate is sourced from PubChem (CID 161172389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).