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

C36H58ClN3O10Si2 — CID 135033531

IUPACtert-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
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](O)[C@H]1O[C@@H](n2ccc(=O)n(CCl)c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H58ClN3O10Si2/c1-34(2,3)48-31(43)25(38-32(44)46-21-23-17-15-14-16-18-23)26(42)27-28(49-51(10,11)35(4,5)6)29(50-52(12,13)36(7,8)9)30(47-27)39-20-19-24(41)40(22-37)33(39)45/h14-20,25-30,42H,21-22H2,1-13H3,(H,38,44)/t25-,26-,27+,28?,29?,30+/m0/s1
InChIKeyNGRUQSJJICKGCG-GRMGARJGSA-N
MW784.50 g/mol
LogP5.88
Rot. Bonds12

About 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

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 (PubChem CID 135033531) has the molecular formula C36H58ClN3O10Si2 and a molecular weight of 784.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID135033531
Molecular FormulaC36H58ClN3O10Si2
Molecular Weight784.50 g/mol
Exact Mass783.33
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](O)[C@H]1O[C@@H](n2ccc(=O)n(CCl)c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H58ClN3O10Si2/c1-34(2,3)48-31(43)25(38-32(44)46-21-23-17-15-14-16-18-23)26(42)27-28(49-51(10,11)35(4,5)6)29(50-52(12,13)36(7,8)9)30(47-27)39-20-19-24(41)40(22-37)33(39)45/h14-20,25-30,42H,21-22H2,1-13H3,(H,38,44)/t25-,26-,27+,28?,29?,30+/m0/s1
InChIKeyNGRUQSJJICKGCG-GRMGARJGSA-N
XLogP5.88
TPSA156.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.50
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(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)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 56931108
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)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
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
tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate
CID 163748290
tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 56930831
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135033019
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
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 (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 16753518

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](O)[C@H]1O[C@@H](n2ccc(=O)n(CCl)c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is NGRUQSJJICKGCG-GRMGARJGSA-N. The full InChI is InChI=1S/C36H58ClN3O10Si2/c1-34(2,3)48-31(43)25(38-32(44)46-21-23-17-15-14-16-18-23)26(42)27-28(49-51(10,11)35(4,5)6)29(50-52(12,13)36(7,8)9)30(47-27)39-20-19-24(41)40(22-37)33(39)45/h14-20,25-30,42H,21-22H2,1-13H3,(H,38,44)/t25-,26-,27+,28?,29?,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 784.50 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135033531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).