4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate

C21H33NO4 — CID 54031190

IUPAC4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate
SMILESCNCC(C(=O)OCc1ccccc1)C(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-15(2)12-17(20(24)26-21(3,4)5)18(13-22-6)19(23)25-14-16-10-8-7-9-11-16/h7-11,15,17-18,22H,12-14H2,1-6H3
InChIKeyLFSIHMAWDDYHLA-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.57
Rot. Bonds9

About 4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate

4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate (PubChem CID 54031190) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate
PubChem CID54031190
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate
SMILESCNCC(C(=O)OCc1ccccc1)C(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-15(2)12-17(20(24)26-21(3,4)5)18(13-22-6)19(23)25-14-16-10-8-7-9-11-16/h7-11,15,17-18,22H,12-14H2,1-6H3
InChIKeyLFSIHMAWDDYHLA-UHFFFAOYSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate
CID 87875360
4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate
CID 70070887
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate
CID 11793998
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate
CID 151930910
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 7408458
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate (CID 54031190) is 4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate is CNCC(C(=O)OCc1ccccc1)C(CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate?
The InChIKey is LFSIHMAWDDYHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-15(2)12-17(20(24)26-21(3,4)5)18(13-22-6)19(23)25-14-16-10-8-7-9-11-16/h7-11,15,17-18,22H,12-14H2,1-6H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate?
4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate has a molecular weight of 363.50 g/mol, XLogP of 3.57, 9 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 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate is sourced from PubChem (CID 54031190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).