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

C21H32O5 — CID 161325187

IUPAC4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
SMILESCC(CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](Oc1ccccc1)C(C)C
InChIInChI=1S/C21H32O5/c1-14(2)19(25-17-11-9-8-10-12-17)16(4)24-20(23)15(3)13-18(22)26-21(5,6)7/h8-12,14-16,19H,13H2,1-7H3/t15?,16-,19+/m0/s1
InChIKeyVKRCEPIEJKBNIF-UDGGGLCFSA-N
MW364.48 g/mol
LogP4.39
Rot. Bonds8

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

4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate (PubChem CID 161325187) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
PubChem CID161325187
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
SMILESCC(CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](Oc1ccccc1)C(C)C
InChIInChI=1S/C21H32O5/c1-14(2)19(25-17-11-9-8-10-12-17)16(4)24-20(23)15(3)13-18(22)26-21(5,6)7/h8-12,14-16,19H,13H2,1-7H3/t15?,16-,19+/m0/s1
InChIKeyVKRCEPIEJKBNIF-UDGGGLCFSA-N
XLogP4.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161303169
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)-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,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-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate
CID 161200562
4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 157361232
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-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate
CID 160896466
1-O-[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 161234152
[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 162311461

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate (CID 161325187) is 4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate is CC(CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](Oc1ccccc1)C(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate?
The InChIKey is VKRCEPIEJKBNIF-UDGGGLCFSA-N. The full InChI is InChI=1S/C21H32O5/c1-14(2)19(25-17-11-9-8-10-12-17)16(4)24-20(23)15(3)13-18(22)26-21(5,6)7/h8-12,14-16,19H,13H2,1-7H3/t15?,16-,19+/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate?
4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate has a molecular weight of 364.48 g/mol, XLogP of 4.39, 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-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate is sourced from PubChem (CID 161325187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).