benzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate

C35H49FN2O3Si — CID 86708052

IUPACbenzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate
SMILESCC(C)CCN(C(=O)OCc1ccccc1)[C@@H](CCC(F)CN)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H49FN2O3Si/c1-28(2)23-24-38(34(39)40-26-29-15-9-6-10-16-29)31(22-21-30(36)25-37)27-41-42(35(3,4)5,32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-20,28,30-31H,21-27,37H2,1-5H3/t30?,31-/m0/s1
InChIKeyLJZCHJCDEMGGOR-FLDQDSGZSA-N
MW592.87 g/mol
LogP6.69
Rot. Bonds15

About benzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate

benzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate (PubChem CID 86708052) has the molecular formula C35H49FN2O3Si and a molecular weight of 592.87 g/mol. Its IUPAC name is benzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate
PubChem CID86708052
Molecular FormulaC35H49FN2O3Si
Molecular Weight592.87 g/mol
Exact Mass592.35
IUPAC Namebenzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate
SMILESCC(C)CCN(C(=O)OCc1ccccc1)[C@@H](CCC(F)CN)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H49FN2O3Si/c1-28(2)23-24-38(34(39)40-26-29-15-9-6-10-16-29)31(22-21-30(36)25-37)27-41-42(35(3,4)5,32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-20,28,30-31H,21-27,37H2,1-5H3/t30?,31-/m0/s1
InChIKeyLJZCHJCDEMGGOR-FLDQDSGZSA-N
XLogP6.69
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 56.69
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 benzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate?
The IUPAC name of benzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate (CID 86708052) is benzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate.
What is the SMILES notation for benzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate?
The canonical SMILES for benzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate is CC(C)CCN(C(=O)OCc1ccccc1)[C@@H](CCC(F)CN)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate?
The InChIKey is LJZCHJCDEMGGOR-FLDQDSGZSA-N. The full InChI is InChI=1S/C35H49FN2O3Si/c1-28(2)23-24-38(34(39)40-26-29-15-9-6-10-16-29)31(22-21-30(36)25-37)27-41-42(35(3,4)5,32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-20,28,30-31H,21-27,37H2,1-5H3/t30?,31-/m0/s1.
What are the key properties of benzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate?
benzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate has a molecular weight of 592.87 g/mol, XLogP of 6.69, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohexan-2-yl]-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 86708052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).