methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate

C24H39NO8Si — CID 11317978

IUPACmethyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)CON(Cc1ccccc1)[C@H](C(=O)OC)[C@@H]1O[C@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H39NO8Si/c1-17-30-15-19(33-34(7,8)24(2,3)4)22(32-17)21(23(27)29-6)25(31-16-20(26)28-5)14-18-12-10-9-11-13-18/h9-13,17,19,21-22H,14-16H2,1-8H3/t17-,19-,21+,22-/m1/s1
InChIKeyLKRGWSNAVPCMCZ-CMCXCUNFSA-N
MW497.66 g/mol
LogP3.29
Rot. Bonds10

About methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate

methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate (PubChem CID 11317978) has the molecular formula C24H39NO8Si and a molecular weight of 497.66 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate
PubChem CID11317978
Molecular FormulaC24H39NO8Si
Molecular Weight497.66 g/mol
Exact Mass497.24
IUPAC Namemethyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)CON(Cc1ccccc1)[C@H](C(=O)OC)[C@@H]1O[C@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H39NO8Si/c1-17-30-15-19(33-34(7,8)24(2,3)4)22(32-17)21(23(27)29-6)25(31-16-20(26)28-5)14-18-12-10-9-11-13-18/h9-13,17,19,21-22H,14-16H2,1-8H3/t17-,19-,21+,22-/m1/s1
InChIKeyLKRGWSNAVPCMCZ-CMCXCUNFSA-N
XLogP3.29
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

(3S,5R,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 11203930
methyl (3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11464394
methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11633555
methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14065531
[(3S,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851969
[(3R,5S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851971
methyl (2R,3R)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 102252150
(3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one
CID 134836248
(3S,6R)-3-[(1S,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-1-hydroxypropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 134863629
methyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134924753
tert-butyl 3-[benzhydryl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134925042
tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134925738

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate (CID 11317978) is methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate is COC(=O)CON(Cc1ccccc1)[C@H](C(=O)OC)[C@@H]1O[C@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate?
The InChIKey is LKRGWSNAVPCMCZ-CMCXCUNFSA-N. The full InChI is InChI=1S/C24H39NO8Si/c1-17-30-15-19(33-34(7,8)24(2,3)4)22(32-17)21(23(27)29-6)25(31-16-20(26)28-5)14-18-12-10-9-11-13-18/h9-13,17,19,21-22H,14-16H2,1-8H3/t17-,19-,21+,22-/m1/s1.
What are the key properties of methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate?
methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate has a molecular weight of 497.66 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11317978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).