ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate

C27H48N2O5Si — CID 169096349

IUPACethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate
SMILESCCOC(=O)CN(C[C@H](CN1[C@H](O)c2ccccc2[C@H]1O)O[Si](C)(C)C(C)(C)C)C(C)C(C)(C)C
InChIInChI=1S/C27H48N2O5Si/c1-11-33-23(30)18-28(19(2)26(3,4)5)16-20(34-35(9,10)27(6,7)8)17-29-24(31)21-14-12-13-15-22(21)25(29)32/h12-15,19-20,24-25,31-32H,11,16-18H2,1-10H3/t19?,20-,24-,25-/m1/s1
InChIKeyZXROUDHPUGZXHB-MBFQAPOMSA-N
MW508.78 g/mol
LogP4.67
Rot. Bonds10

About ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate

ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate (PubChem CID 169096349) has the molecular formula C27H48N2O5Si and a molecular weight of 508.78 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate
PubChem CID169096349
Molecular FormulaC27H48N2O5Si
Molecular Weight508.78 g/mol
Exact Mass508.33
IUPAC Nameethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate
SMILESCCOC(=O)CN(C[C@H](CN1[C@H](O)c2ccccc2[C@H]1O)O[Si](C)(C)C(C)(C)C)C(C)C(C)(C)C
InChIInChI=1S/C27H48N2O5Si/c1-11-33-23(30)18-28(19(2)26(3,4)5)16-20(34-35(9,10)27(6,7)8)17-29-24(31)21-14-12-13-15-22(21)25(29)32/h12-15,19-20,24-25,31-32H,11,16-18H2,1-10H3/t19?,20-,24-,25-/m1/s1
InChIKeyZXROUDHPUGZXHB-MBFQAPOMSA-N
XLogP4.67
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.78
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate with MolForge

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Related Compounds

ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
CID 134927879
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
CID 134918633
ethyl (2R)-2-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-ethoxyamino]butanoate
CID 11190937
ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-phenylheptanoate
CID 101483549
ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enoate
CID 102331027
ethyl (Z,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,6-dimethylhept-5-enoate
CID 134952080
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl 5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 140749116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate?
The IUPAC name of ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate (CID 169096349) is ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate?
The canonical SMILES for ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate is CCOC(=O)CN(C[C@H](CN1[C@H](O)c2ccccc2[C@H]1O)O[Si](C)(C)C(C)(C)C)C(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate?
The InChIKey is ZXROUDHPUGZXHB-MBFQAPOMSA-N. The full InChI is InChI=1S/C27H48N2O5Si/c1-11-33-23(30)18-28(19(2)26(3,4)5)16-20(34-35(9,10)27(6,7)8)17-29-24(31)21-14-12-13-15-22(21)25(29)32/h12-15,19-20,24-25,31-32H,11,16-18H2,1-10H3/t19?,20-,24-,25-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate?
ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate has a molecular weight of 508.78 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(1R,3R)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]propyl]-(3,3-dimethylbutan-2-yl)amino]acetate is sourced from PubChem (CID 169096349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).