tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H41NO5Si — CID 71472771

IUPACtri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H41NO5Si/c1-13(2)17(21-19(23)26-20(9,10)11)18(22)24-12-25-27(14(3)4,15(5)6)16(7)8/h13-17H,12H2,1-11H3,(H,21,23)/t17-/m0/s1
InChIKeyMBAYQPCSSNENLJ-KRWDZBQOSA-N
MW403.64 g/mol
LogP5.23
Rot. Bonds9

About tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 71472771) has the molecular formula C20H41NO5Si and a molecular weight of 403.64 g/mol. Its IUPAC name is tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID71472771
Molecular FormulaC20H41NO5Si
Molecular Weight403.64 g/mol
Exact Mass403.28
IUPAC Nametri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H41NO5Si/c1-13(2)17(21-19(23)26-20(9,10)11)18(22)24-12-25-27(14(3)4,15(5)6)16(7)8/h13-17H,12H2,1-11H3,(H,21,23)/t17-/m0/s1
InChIKeyMBAYQPCSSNENLJ-KRWDZBQOSA-N
XLogP5.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.64
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 132534782
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
tert-butyl N-[1-(dipropylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 43184928
2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid
CID 54479661
tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 71472771) is tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is MBAYQPCSSNENLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H41NO5Si/c1-13(2)17(21-19(23)26-20(9,10)11)18(22)24-12-25-27(14(3)4,15(5)6)16(7)8/h13-17H,12H2,1-11H3,(H,21,23)/t17-/m0/s1.
What are the key properties of tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 403.64 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 71472771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).