methyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate

C21H37NO3Si — CID 123637191

IUPACmethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate
SMILESCCC[C@H](N[C@@H](C)c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C21H37NO3Si/c1-9-13-18(22-16(2)17-14-11-10-12-15-17)19(20(23)24-6)25-26(7,8)21(3,4)5/h10-12,14-16,18-19,22H,9,13H2,1-8H3/t16-,18-,19-/m0/s1
InChIKeyLTNMWCJJMZAVNB-WDSOQIARSA-N
MW379.62 g/mol
LogP5.07
Rot. Bonds9

About methyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate

methyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate (PubChem CID 123637191) has the molecular formula C21H37NO3Si and a molecular weight of 379.62 g/mol. Its IUPAC name is methyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate
PubChem CID123637191
Molecular FormulaC21H37NO3Si
Molecular Weight379.62 g/mol
Exact Mass379.25
IUPAC Namemethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate
SMILESCCC[C@H](N[C@@H](C)c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C21H37NO3Si/c1-9-13-18(22-16(2)17-14-11-10-12-15-17)19(20(23)24-6)25-26(7,8)21(3,4)5/h10-12,14-16,18-19,22H,9,13H2,1-8H3/t16-,18-,19-/m0/s1
InChIKeyLTNMWCJJMZAVNB-WDSOQIARSA-N
XLogP5.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate?
The IUPAC name of methyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate (CID 123637191) is methyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate.
What is the SMILES notation for methyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate?
The canonical SMILES for methyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate is CCC[C@H](N[C@@H](C)c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate?
The InChIKey is LTNMWCJJMZAVNB-WDSOQIARSA-N. The full InChI is InChI=1S/C21H37NO3Si/c1-9-13-18(22-16(2)17-14-11-10-12-15-17)19(20(23)24-6)25-26(7,8)21(3,4)5/h10-12,14-16,18-19,22H,9,13H2,1-8H3/t16-,18-,19-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate?
methyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate has a molecular weight of 379.62 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S)-1-phenylethyl]amino]hexanoate is sourced from PubChem (CID 123637191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).