(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate

C28H43NO4Si — CID 11785030

IUPAC(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate
SMILESCOc1ccc(N[C@H](C(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)Oc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C28H43NO4Si/c1-18(2)24(29-22-12-14-23(31-9)15-13-22)26(33-34(10,11)28(6,7)8)27(30)32-25-20(4)16-19(3)17-21(25)5/h12-18,24,26,29H,1-11H3/t24-,26-/m1/s1
InChIKeySKSGAYRERQYXON-AOYPEHQESA-N
MW485.74 g/mol
LogP7.05
Rot. Bonds9

About (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate

(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate (PubChem CID 11785030) has the molecular formula C28H43NO4Si and a molecular weight of 485.74 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate
PubChem CID11785030
Molecular FormulaC28H43NO4Si
Molecular Weight485.74 g/mol
Exact Mass485.30
IUPAC Name(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate
SMILESCOc1ccc(N[C@H](C(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)Oc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C28H43NO4Si/c1-18(2)24(29-22-12-14-23(31-9)15-13-22)26(33-34(10,11)28(6,7)8)27(30)32-25-20(4)16-19(3)17-21(25)5/h12-18,24,26,29H,1-11H3/t24-,26-/m1/s1
InChIKeySKSGAYRERQYXON-AOYPEHQESA-N
XLogP7.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.74
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate?
The IUPAC name of (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate (CID 11785030) is (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate.
What is the SMILES notation for (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate?
The canonical SMILES for (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate is COc1ccc(N[C@H](C(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)Oc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate?
The InChIKey is SKSGAYRERQYXON-AOYPEHQESA-N. The full InChI is InChI=1S/C28H43NO4Si/c1-18(2)24(29-22-12-14-23(31-9)15-13-22)26(33-34(10,11)28(6,7)8)27(30)32-25-20(4)16-19(3)17-21(25)5/h12-18,24,26,29H,1-11H3/t24-,26-/m1/s1.
What are the key properties of (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate?
(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate has a molecular weight of 485.74 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate is sourced from PubChem (CID 11785030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).