(2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide

C27H41NO3Si — CID 10503965

IUPAC(2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)[C@@H](CCO[Si](C)(C)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C27H41NO3Si/c1-21(25(29)23-16-12-9-13-17-23)28(5)26(30)24(20-22-14-10-8-11-15-22)18-19-31-32(6,7)27(2,3)4/h8-17,21,24-25,29H,18-20H2,1-7H3/t21-,24-,25+/m0/s1
InChIKeyDXFGXXVXCJXGHS-GVXSCFBNSA-N
MW455.72 g/mol
LogP5.84
Rot. Bonds10

About (2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide

(2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide (PubChem CID 10503965) has the molecular formula C27H41NO3Si and a molecular weight of 455.72 g/mol. Its IUPAC name is (2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
PubChem CID10503965
Molecular FormulaC27H41NO3Si
Molecular Weight455.72 g/mol
Exact Mass455.29
IUPAC Name(2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)[C@@H](CCO[Si](C)(C)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C27H41NO3Si/c1-21(25(29)23-16-12-9-13-17-23)28(5)26(30)24(20-22-14-10-8-11-15-22)18-19-31-32(6,7)27(2,3)4/h8-17,21,24-25,29H,18-20H2,1-7H3/t21-,24-,25+/m0/s1
InChIKeyDXFGXXVXCJXGHS-GVXSCFBNSA-N
XLogP5.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.72
LogP ≤ 55.84
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 (2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide?
The IUPAC name of (2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide (CID 10503965) is (2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide.
What is the SMILES notation for (2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide?
The canonical SMILES for (2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide is C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)[C@@H](CCO[Si](C)(C)C(C)(C)C)Cc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide?
The InChIKey is DXFGXXVXCJXGHS-GVXSCFBNSA-N. The full InChI is InChI=1S/C27H41NO3Si/c1-21(25(29)23-16-12-9-13-17-23)28(5)26(30)24(20-22-14-10-8-11-15-22)18-19-31-32(6,7)27(2,3)4/h8-17,21,24-25,29H,18-20H2,1-7H3/t21-,24-,25+/m0/s1.
What are the key properties of (2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide?
(2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide has a molecular weight of 455.72 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide is sourced from PubChem (CID 10503965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).