methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate

C24H40N4O6SSi — CID 174212831

IUPACmethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1csc(N2CCN(C(=O)C3CCOCC3)CC2)n1
InChIInChI=1S/C24H40N4O6SSi/c1-24(2,3)36(5,6)34-15-18(22(31)32-4)25-20(29)19-16-35-23(26-19)28-11-9-27(10-12-28)21(30)17-7-13-33-14-8-17/h16-18H,7-15H2,1-6H3,(H,25,29)/t18-/m0/s1
InChIKeyJUTSMYMCSNPQPD-SFHVURJKSA-N
MW540.76 g/mol
LogP2.51
Rot. Bonds8

About methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate

methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate (PubChem CID 174212831) has the molecular formula C24H40N4O6SSi and a molecular weight of 540.76 g/mol. Its IUPAC name is methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
PubChem CID174212831
Molecular FormulaC24H40N4O6SSi
Molecular Weight540.76 g/mol
Exact Mass540.24
IUPAC Namemethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1csc(N2CCN(C(=O)C3CCOCC3)CC2)n1
InChIInChI=1S/C24H40N4O6SSi/c1-24(2,3)36(5,6)34-15-18(22(31)32-4)25-20(29)19-16-35-23(26-19)28-11-9-27(10-12-28)21(30)17-7-13-33-14-8-17/h16-18H,7-15H2,1-6H3,(H,25,29)/t18-/m0/s1
InChIKeyJUTSMYMCSNPQPD-SFHVURJKSA-N
XLogP2.51
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.76
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate (CID 174212831) is methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate is COC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1csc(N2CCN(C(=O)C3CCOCC3)CC2)n1.
What is the InChIKey of methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The InChIKey is JUTSMYMCSNPQPD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H40N4O6SSi/c1-24(2,3)36(5,6)34-15-18(22(31)32-4)25-20(29)19-16-35-23(26-19)28-11-9-27(10-12-28)21(30)17-7-13-33-14-8-17/h16-18H,7-15H2,1-6H3,(H,25,29)/t18-/m0/s1.
What are the key properties of methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate has a molecular weight of 540.76 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[4-(oxane-4-carbonyl)piperazin-1-yl]-1,3-thiazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 174212831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).