(2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate

C29H39NO5Si — CID 11443597

IUPAC(2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate
SMILESCOc1ccc(N[C@H](c2ccco2)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)Oc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C29H39NO5Si/c1-19-17-20(2)26(21(3)18-19)34-28(31)27(35-36(8,9)29(4,5)6)25(24-11-10-16-33-24)30-22-12-14-23(32-7)15-13-22/h10-18,25,27,30H,1-9H3/t25-,27-/m1/s1
InChIKeyICUNGECYIZVNTC-XNMGPUDCSA-N
MW509.72 g/mol
LogP7.36
Rot. Bonds9

About (2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate

(2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate (PubChem CID 11443597) has the molecular formula C29H39NO5Si and a molecular weight of 509.72 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate
PubChem CID11443597
Molecular FormulaC29H39NO5Si
Molecular Weight509.72 g/mol
Exact Mass509.26
IUPAC Name(2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate
SMILESCOc1ccc(N[C@H](c2ccco2)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)Oc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C29H39NO5Si/c1-19-17-20(2)26(21(3)18-19)34-28(31)27(35-36(8,9)29(4,5)6)25(24-11-10-16-33-24)30-22-12-14-23(32-7)15-13-22/h10-18,25,27,30H,1-9H3/t25-,27-/m1/s1
InChIKeyICUNGECYIZVNTC-XNMGPUDCSA-N
XLogP7.36
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate?
The IUPAC name of (2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate (CID 11443597) is (2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate.
What is the SMILES notation for (2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate?
The canonical SMILES for (2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate is COc1ccc(N[C@H](c2ccco2)[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,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate?
The InChIKey is ICUNGECYIZVNTC-XNMGPUDCSA-N. The full InChI is InChI=1S/C29H39NO5Si/c1-19-17-20(2)26(21(3)18-19)34-28(31)27(35-36(8,9)29(4,5)6)25(24-11-10-16-33-24)30-22-12-14-23(32-7)15-13-22/h10-18,25,27,30H,1-9H3/t25-,27-/m1/s1.
What are the key properties of (2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate?
(2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate has a molecular weight of 509.72 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(furan-2-yl)-3-(4-methoxyanilino)propanoate is sourced from PubChem (CID 11443597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).