(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine

C24H43NO3Si2 — CID 11374335

IUPAC(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine
SMILESCOCO[C@@H](C#C[Si](C)(C)C)[C@H](NCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H43NO3Si2/c1-20(28-30(9,10)24(2,3)4)23(25-18-21-14-12-11-13-15-21)22(27-19-26-5)16-17-29(6,7)8/h11-15,20,22-23,25H,18-19H2,1-10H3/t20-,22+,23-/m1/s1
InChIKeyRAACRLLTBONCNC-AKIFATBCSA-N
MW449.78 g/mol
LogP5.43
Rot. Bonds10

About (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine

(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine (PubChem CID 11374335) has the molecular formula C24H43NO3Si2 and a molecular weight of 449.78 g/mol. Its IUPAC name is (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine.

Molecular Properties

Compound Name(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine
PubChem CID11374335
Molecular FormulaC24H43NO3Si2
Molecular Weight449.78 g/mol
Exact Mass449.28
IUPAC Name(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine
SMILESCOCO[C@@H](C#C[Si](C)(C)C)[C@H](NCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H43NO3Si2/c1-20(28-30(9,10)24(2,3)4)23(25-18-21-14-12-11-13-15-21)22(27-19-26-5)16-17-29(6,7)8/h11-15,20,22-23,25H,18-19H2,1-10H3/t20-,22+,23-/m1/s1
InChIKeyRAACRLLTBONCNC-AKIFATBCSA-N
XLogP5.43
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.78
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine?
The IUPAC name of (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine (CID 11374335) is (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine.
What is the SMILES notation for (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine?
The canonical SMILES for (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine is COCO[C@@H](C#C[Si](C)(C)C)[C@H](NCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine?
The InChIKey is RAACRLLTBONCNC-AKIFATBCSA-N. The full InChI is InChI=1S/C24H43NO3Si2/c1-20(28-30(9,10)24(2,3)4)23(25-18-21-14-12-11-13-15-21)22(27-19-26-5)16-17-29(6,7)8/h11-15,20,22-23,25H,18-19H2,1-10H3/t20-,22+,23-/m1/s1.
What are the key properties of (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine?
(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine has a molecular weight of 449.78 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-trimethylsilylhex-5-yn-3-amine is sourced from PubChem (CID 11374335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).