(2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile

C27H32N2OSi — CID 11418959

IUPAC(2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile
SMILESC[Si](C)(C)O[C@H](C#N)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H32N2OSi/c1-31(2,3)30-27(20-28)26(19-23-13-7-4-8-14-23)29(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h4-18,26-27H,19,21-22H2,1-3H3/t26-,27+/m0/s1
InChIKeyLTRSODGDHPVFEC-RRPNLBNLSA-N
MW428.65 g/mol
LogP6.04
Rot. Bonds10

About (2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile

(2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile (PubChem CID 11418959) has the molecular formula C27H32N2OSi and a molecular weight of 428.65 g/mol. Its IUPAC name is (2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile.

Molecular Properties

Compound Name(2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile
PubChem CID11418959
Molecular FormulaC27H32N2OSi
Molecular Weight428.65 g/mol
Exact Mass428.23
IUPAC Name(2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile
SMILESC[Si](C)(C)O[C@H](C#N)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H32N2OSi/c1-31(2,3)30-27(20-28)26(19-23-13-7-4-8-14-23)29(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h4-18,26-27H,19,21-22H2,1-3H3/t26-,27+/m0/s1
InChIKeyLTRSODGDHPVFEC-RRPNLBNLSA-N
XLogP6.04
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile?
The IUPAC name of (2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile (CID 11418959) is (2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile.
What is the SMILES notation for (2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile?
The canonical SMILES for (2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile is C[Si](C)(C)O[C@H](C#N)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile?
The InChIKey is LTRSODGDHPVFEC-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H32N2OSi/c1-31(2,3)30-27(20-28)26(19-23-13-7-4-8-14-23)29(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h4-18,26-27H,19,21-22H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of (2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile?
(2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile has a molecular weight of 428.65 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(dibenzylamino)-4-phenyl-2-trimethylsilyloxybutanenitrile is sourced from PubChem (CID 11418959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).