benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate

C26H41NO6 — CID 142999217

IUPACbenzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate
SMILESCC(C)C(NCC[C@@H]1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H41NO6/c1-18(2)23(24(29)30-17-19-11-9-8-10-12-19)27-14-13-20-15-21(32-26(6,7)31-20)16-22(28)33-25(3,4)5/h8-12,18,20-21,23,27H,13-17H2,1-7H3/t20-,21?,23?/m1/s1
InChIKeyQCDYXVIRTBKLFS-HVIUMASTSA-N
MW463.62 g/mol
LogP4.38
Rot. Bonds10

About benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate

benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate (PubChem CID 142999217) has the molecular formula C26H41NO6 and a molecular weight of 463.62 g/mol. Its IUPAC name is benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate
PubChem CID142999217
Molecular FormulaC26H41NO6
Molecular Weight463.62 g/mol
Exact Mass463.29
IUPAC Namebenzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate
SMILESCC(C)C(NCC[C@@H]1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H41NO6/c1-18(2)23(24(29)30-17-19-11-9-8-10-12-19)27-14-13-20-15-21(32-26(6,7)31-20)16-22(28)33-25(3,4)5/h8-12,18,20-21,23,27H,13-17H2,1-7H3/t20-,21?,23?/m1/s1
InChIKeyQCDYXVIRTBKLFS-HVIUMASTSA-N
XLogP4.38
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate with MolForge

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Related Compounds

benzyl 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 68930835
2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylazanium
CID 7168028
tert-butyl 2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336
methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
CID 10541678
benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate
CID 143131288
4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 122671184
tert-butyl 2-[6-[2-[2,3-diphenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 75212890
benzyl (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pentanoate
CID 101222864
tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 99652309
2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid
CID 77340985
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(4-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71776448

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate?
The IUPAC name of benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate (CID 142999217) is benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate.
What is the SMILES notation for benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate?
The canonical SMILES for benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate is CC(C)C(NCC[C@@H]1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate?
The InChIKey is QCDYXVIRTBKLFS-HVIUMASTSA-N. The full InChI is InChI=1S/C26H41NO6/c1-18(2)23(24(29)30-17-19-11-9-8-10-12-19)27-14-13-20-15-21(32-26(6,7)31-20)16-22(28)33-25(3,4)5/h8-12,18,20-21,23,27H,13-17H2,1-7H3/t20-,21?,23?/m1/s1.
What are the key properties of benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate?
benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate has a molecular weight of 463.62 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate is sourced from PubChem (CID 142999217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).