(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide

C29H53NO3Si — CID 134917989

IUPAC(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide
SMILESCCCC[Si](CCCC)(CCCC)OCC[C@H](C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1)C(C)C
InChIInChI=1S/C29H53NO3Si/c1-8-11-21-34(22-12-9-2,23-13-10-3)33-20-19-27(24(4)5)29(32)30(7)25(6)28(31)26-17-15-14-16-18-26/h14-18,24-25,27-28,31H,8-13,19-23H2,1-7H3/t25-,27-,28+/m0/s1
InChIKeyBHJUHBDYVCNFKI-RZDMPUFOSA-N
MW491.83 g/mol
LogP7.59
Rot. Bonds18

About (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide

(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide (PubChem CID 134917989) has the molecular formula C29H53NO3Si and a molecular weight of 491.83 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide
PubChem CID134917989
Molecular FormulaC29H53NO3Si
Molecular Weight491.83 g/mol
Exact Mass491.38
IUPAC Name(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide
SMILESCCCC[Si](CCCC)(CCCC)OCC[C@H](C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1)C(C)C
InChIInChI=1S/C29H53NO3Si/c1-8-11-21-34(22-12-9-2,23-13-10-3)33-20-19-27(24(4)5)29(32)30(7)25(6)28(31)26-17-15-14-16-18-26/h14-18,24-25,27-28,31H,8-13,19-23H2,1-7H3/t25-,27-,28+/m0/s1
InChIKeyBHJUHBDYVCNFKI-RZDMPUFOSA-N
XLogP7.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.83
LogP ≤ 57.59
H-Bond Donors ≤ 51
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)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide?
The IUPAC name of (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide (CID 134917989) is (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide.
What is the SMILES notation for (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide?
The canonical SMILES for (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide is CCCC[Si](CCCC)(CCCC)OCC[C@H](C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1)C(C)C.
What is the InChIKey of (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide?
The InChIKey is BHJUHBDYVCNFKI-RZDMPUFOSA-N. The full InChI is InChI=1S/C29H53NO3Si/c1-8-11-21-34(22-12-9-2,23-13-10-3)33-20-19-27(24(4)5)29(32)30(7)25(6)28(31)26-17-15-14-16-18-26/h14-18,24-25,27-28,31H,8-13,19-23H2,1-7H3/t25-,27-,28+/m0/s1.
What are the key properties of (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide?
(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide has a molecular weight of 491.83 g/mol, XLogP of 7.59, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethyl-2-(2-tributylsilyloxyethyl)butanamide is sourced from PubChem (CID 134917989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).