4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate

C19H28O5 — CID 121340253

IUPAC4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@H](CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28O5/c1-14(17(21)23-13-15-9-6-5-7-10-15)16(11-8-12-20)18(22)24-19(2,3)4/h5-7,9-10,14,16,20H,8,11-13H2,1-4H3/t14-,16-/m0/s1
InChIKeyDRSLUADMBVZUAZ-HOCLYGCPSA-N
MW336.43 g/mol
LogP3.10
Rot. Bonds8

About 4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate

4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate (PubChem CID 121340253) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
PubChem CID121340253
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@H](CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28O5/c1-14(17(21)23-13-15-9-6-5-7-10-15)16(11-8-12-20)18(22)24-19(2,3)4/h5-7,9-10,14,16,20H,8,11-13H2,1-4H3/t14-,16-/m0/s1
InChIKeyDRSLUADMBVZUAZ-HOCLYGCPSA-N
XLogP3.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate
CID 22956970
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate
CID 87875360
benzyl (2S)-2-[ethyl-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
CID 67291803
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
tert-butyl 2-methyl-3-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]butanoate
CID 67291810

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate (CID 121340253) is 4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate is C[C@H](C(=O)OCc1ccccc1)[C@H](CCCO)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate?
The InChIKey is DRSLUADMBVZUAZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H28O5/c1-14(17(21)23-13-15-9-6-5-7-10-15)16(11-8-12-20)18(22)24-19(2,3)4/h5-7,9-10,14,16,20H,8,11-13H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate?
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate has a molecular weight of 336.43 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate is sourced from PubChem (CID 121340253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).