S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate

C16H33NO4SSi — CID 154025289

IUPACS-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate
SMILESCC(=O)S[C@@H](CNC(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H33NO4SSi/c1-12(18)22-13(10-17-14(19)21-15(2,3)4)11-20-23(8,9)16(5,6)7/h13H,10-11H2,1-9H3,(H,17,19)/t13-/m0/s1
InChIKeyRACXGYGEJRFVRE-ZDUSSCGKSA-N
MW363.60 g/mol
LogP4.18
Rot. Bonds6

About S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate

S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate (PubChem CID 154025289) has the molecular formula C16H33NO4SSi and a molecular weight of 363.60 g/mol. Its IUPAC name is S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate
PubChem CID154025289
Molecular FormulaC16H33NO4SSi
Molecular Weight363.60 g/mol
Exact Mass363.19
IUPAC NameS-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate
SMILESCC(=O)S[C@@H](CNC(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H33NO4SSi/c1-12(18)22-13(10-17-14(19)21-15(2,3)4)11-20-23(8,9)16(5,6)7/h13H,10-11H2,1-9H3,(H,17,19)/t13-/m0/s1
InChIKeyRACXGYGEJRFVRE-ZDUSSCGKSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate
CID 140880873
tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate
CID 140880863
tert-butyl 2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-ylamino]acetate
CID 87652886
(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87219695
tert-butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyphenyl)ethyl]carbamate
CID 170552704
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyphenyl)ethyl]carbamate
CID 171372732
tert-butyl N-[(2S,3R)-3-amino-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]carbamate
CID 58901310
tert-butyl N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methylpent-4-en-2-yl]carbamate
CID 10958910
tert-butyl (2R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 132916594
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 140880816
tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydrazinyl-3-oxopropyl]carbamate
CID 153328579
S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate
CID 21268892

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate?
The IUPAC name of S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate (CID 154025289) is S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate.
What is the SMILES notation for S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate?
The canonical SMILES for S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate is CC(=O)S[C@@H](CNC(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate?
The InChIKey is RACXGYGEJRFVRE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H33NO4SSi/c1-12(18)22-13(10-17-14(19)21-15(2,3)4)11-20-23(8,9)16(5,6)7/h13H,10-11H2,1-9H3,(H,17,19)/t13-/m0/s1.
What are the key properties of S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate?
S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate has a molecular weight of 363.60 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate is sourced from PubChem (CID 154025289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).