tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

C22H39NO3Si — CID 10069177

IUPACtert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CNCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO3Si/c1-17(26-27(8,9)22(5,6)7)19(20(24)25-21(2,3)4)16-23-15-18-13-11-10-12-14-18/h10-14,17,19,23H,15-16H2,1-9H3/t17-,19-/m1/s1
InChIKeyZMOAWJALEHLLAE-IEBWSBKVSA-N
MW393.64 g/mol
LogP5.14
Rot. Bonds8

About tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (PubChem CID 10069177) has the molecular formula C22H39NO3Si and a molecular weight of 393.64 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
PubChem CID10069177
Molecular FormulaC22H39NO3Si
Molecular Weight393.64 g/mol
Exact Mass393.27
IUPAC Nametert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CNCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO3Si/c1-17(26-27(8,9)22(5,6)7)19(20(24)25-21(2,3)4)16-23-15-18-13-11-10-12-14-18/h10-14,17,19,23H,15-16H2,1-9H3/t17-,19-/m1/s1
InChIKeyZMOAWJALEHLLAE-IEBWSBKVSA-N
XLogP5.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.64
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 10248295
tert-butyl (2R)-4-(benzylamino)-2-methylbutanoate
CID 134965842
(4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 70057588
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405
(2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid
CID 154445818
benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylaminomethyl)butanoate
CID 57178030
(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59611140
tert-butyl N-[(2S,3S)-1-(benzylamino)-3-methylpentan-2-yl]carbamate
CID 142634434
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The IUPAC name of tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (CID 10069177) is tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.
What is the SMILES notation for tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The canonical SMILES for tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CNCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The InChIKey is ZMOAWJALEHLLAE-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H39NO3Si/c1-17(26-27(8,9)22(5,6)7)19(20(24)25-21(2,3)4)16-23-15-18-13-11-10-12-14-18/h10-14,17,19,23H,15-16H2,1-9H3/t17-,19-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate has a molecular weight of 393.64 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is sourced from PubChem (CID 10069177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).