tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate

C35H59N3O8Si2 — CID 46221016

IUPACtert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate
SMILESCOc1ccc(Cn2c(=O)ccn([C@@H]3O[C@H](C[C@H](N)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1
InChIInChI=1S/C35H59N3O8Si2/c1-33(2,3)44-31(40)25(36)21-26-28(45-47(11,12)34(4,5)6)29(46-48(13,14)35(7,8)9)30(43-26)37-20-19-27(39)38(32(37)41)22-23-15-17-24(42-10)18-16-23/h15-20,25-26,28-30H,21-22,36H2,1-14H3/t25-,26+,28+,29+,30+/m0/s1
InChIKeyOZKOZWPFSBFXDN-OTHMCYNBSA-N
MW706.04 g/mol
LogP5.80
Rot. Bonds11

About tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate

tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate (PubChem CID 46221016) has the molecular formula C35H59N3O8Si2 and a molecular weight of 706.04 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate
PubChem CID46221016
Molecular FormulaC35H59N3O8Si2
Molecular Weight706.04 g/mol
Exact Mass705.38
IUPAC Nametert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate
SMILESCOc1ccc(Cn2c(=O)ccn([C@@H]3O[C@H](C[C@H](N)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1
InChIInChI=1S/C35H59N3O8Si2/c1-33(2,3)44-31(40)25(36)21-26-28(45-47(11,12)34(4,5)6)29(46-48(13,14)35(7,8)9)30(43-26)37-20-19-27(39)38(32(37)41)22-23-15-17-24(42-10)18-16-23/h15-20,25-26,28-30H,21-22,36H2,1-14H3/t25-,26+,28+,29+,30+/m0/s1
InChIKeyOZKOZWPFSBFXDN-OTHMCYNBSA-N
XLogP5.80
TPSA133.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.04
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate with MolForge

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Related Compounds

tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 46221678
tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate
CID 10123993
tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate
CID 91587170
tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate
CID 91174393
(2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoic acid
CID 87980472
tert-butyl (2S,3S)-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-(chloromethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 135033531
N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide
CID 15102610
1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 14887266
3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
CID 175750160
4-amino-1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 58763546
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione
CID 100945997
methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate
CID 89001644

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate (CID 46221016) is tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate is COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@H](C[C@H](N)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1.
What is the InChIKey of tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate?
The InChIKey is OZKOZWPFSBFXDN-OTHMCYNBSA-N. The full InChI is InChI=1S/C35H59N3O8Si2/c1-33(2,3)44-31(40)25(36)21-26-28(45-47(11,12)34(4,5)6)29(46-48(13,14)35(7,8)9)30(43-26)37-20-19-27(39)38(32(37)41)22-23-15-17-24(42-10)18-16-23/h15-20,25-26,28-30H,21-22,36H2,1-14H3/t25-,26+,28+,29+,30+/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate?
tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate has a molecular weight of 706.04 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate is sourced from PubChem (CID 46221016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).