(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate

C33H45NO4Si — CID 15531382

IUPAC(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate
SMILESCOc1ccc(N[C@H](CCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)Oc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C33H45NO4Si/c1-23-21-24(2)30(25(3)22-23)37-32(35)31(38-39(8,9)33(4,5)6)29(20-15-26-13-11-10-12-14-26)34-27-16-18-28(36-7)19-17-27/h10-14,16-19,21-22,29,31,34H,15,20H2,1-9H3/t29-,31-/m1/s1
InChIKeyCDTRQOPQIOVJEO-BVRKHOPBSA-N
MW547.81 g/mol
LogP8.03
Rot. Bonds11

About (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate

(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate (PubChem CID 15531382) has the molecular formula C33H45NO4Si and a molecular weight of 547.81 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate
PubChem CID15531382
Molecular FormulaC33H45NO4Si
Molecular Weight547.81 g/mol
Exact Mass547.31
IUPAC Name(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate
SMILESCOc1ccc(N[C@H](CCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)Oc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C33H45NO4Si/c1-23-21-24(2)30(25(3)22-23)37-32(35)31(38-39(8,9)33(4,5)6)29(20-15-26-13-11-10-12-14-26)34-27-16-18-28(36-7)19-17-27/h10-14,16-19,21-22,29,31,34H,15,20H2,1-9H3/t29-,31-/m1/s1
InChIKeyCDTRQOPQIOVJEO-BVRKHOPBSA-N
XLogP8.03
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.81
LogP ≤ 58.03
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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Related Compounds

(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate
CID 11785030
phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methylpent-4-enoate
CID 24755019
(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-(2-phenylethyl)pent-4-en-1-one
CID 134979384
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentan-3-ol
CID 57308546
[3-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5-phenylpentyl] acetate
CID 11163883
(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-(4-methoxyanilino)-4-phenylmethoxypentanenitrile
CID 23650289
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate
CID 122404650
4-amino-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 77352806
4-methoxy-N-(1-phenylheptan-3-yl)aniline
CID 85304689
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 11596486
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-1-ol
CID 139246891
N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide
CID 102492662

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate?
The IUPAC name of (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate (CID 15531382) is (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate.
What is the SMILES notation for (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate?
The canonical SMILES for (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate is COc1ccc(N[C@H](CCc2ccccc2)[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)-5-phenylpentanoate?
The InChIKey is CDTRQOPQIOVJEO-BVRKHOPBSA-N. The full InChI is InChI=1S/C33H45NO4Si/c1-23-21-24(2)30(25(3)22-23)37-32(35)31(38-39(8,9)33(4,5)6)29(20-15-26-13-11-10-12-14-26)34-27-16-18-28(36-7)19-17-27/h10-14,16-19,21-22,29,31,34H,15,20H2,1-9H3/t29-,31-/m1/s1.
What are the key properties of (2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate?
(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-5-phenylpentanoate has a molecular weight of 547.81 g/mol, XLogP of 8.03, 11 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)-5-phenylpentanoate is sourced from PubChem (CID 15531382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).