[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

C15H33NO6SSi — CID 140880816

IUPAC[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC[C@@H](COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H33NO6SSi/c1-14(2,3)21-13(17)16-10-12(11-20-23(7,18)19)22-24(8,9)15(4,5)6/h12H,10-11H2,1-9H3,(H,16,17)/t12-/m0/s1
InChIKeyGUNFKEWQOGAEKE-LBPRGKRZSA-N
MW383.58 g/mol
LogP2.88
Rot. Bonds7

About [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (PubChem CID 140880816) has the molecular formula C15H33NO6SSi and a molecular weight of 383.58 g/mol. Its IUPAC name is [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
PubChem CID140880816
Molecular FormulaC15H33NO6SSi
Molecular Weight383.58 g/mol
Exact Mass383.18
IUPAC Name[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC[C@@H](COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H33NO6SSi/c1-14(2,3)21-13(17)16-10-12(11-20-23(7,18)19)22-24(8,9)15(4,5)6/h12H,10-11H2,1-9H3,(H,16,17)/t12-/m0/s1
InChIKeyGUNFKEWQOGAEKE-LBPRGKRZSA-N
XLogP2.88
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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
2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11113362
tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydrazinyl-3-oxopropyl]carbamate
CID 153328579
tert-butyl N-[(2S)-3-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
CID 155642130
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
tert-butyl N-[3-[(3-amino-6-methoxy-2-pyridinyl)amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
CID 68628541
[(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium
CID 161167398
tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-4-ylethyl]carbamate
CID 175783177
tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate
CID 96842470
tert-butyl N-[(2R)-2,3-dimethoxypropyl]carbamate
CID 87486747
S-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] ethanethioate
CID 154025289

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The IUPAC name of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (CID 140880816) is [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The canonical SMILES for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is CC(C)(C)OC(=O)NC[C@@H](COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The InChIKey is GUNFKEWQOGAEKE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H33NO6SSi/c1-14(2,3)21-13(17)16-10-12(11-20-23(7,18)19)22-24(8,9)15(4,5)6/h12H,10-11H2,1-9H3,(H,16,17)/t12-/m0/s1.
What are the key properties of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate has a molecular weight of 383.58 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is sourced from PubChem (CID 140880816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).