methyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate

C33H31NO5Si — CID 11192080

IUPACmethyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate
SMILESCOC(=O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](Nc1ccc(OC)cc1)c1ccco1
InChIInChI=1S/C33H31NO5Si/c1-36-26-22-20-25(21-23-26)34-31(30-19-12-24-38-30)32(33(35)37-2)39-40(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-24,31-32,34H,1-2H3/t31-,32+/m1/s1
InChIKeyAWNOUDQXDKHGHF-ZWXJPIIXSA-N
MW549.70 g/mol
LogP4.67
Rot. Bonds11

About methyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate

methyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate (PubChem CID 11192080) has the molecular formula C33H31NO5Si and a molecular weight of 549.70 g/mol. Its IUPAC name is methyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate
PubChem CID11192080
Molecular FormulaC33H31NO5Si
Molecular Weight549.70 g/mol
Exact Mass549.20
IUPAC Namemethyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate
SMILESCOC(=O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](Nc1ccc(OC)cc1)c1ccco1
InChIInChI=1S/C33H31NO5Si/c1-36-26-22-20-25(21-23-26)34-31(30-19-12-24-38-30)32(33(35)37-2)39-40(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-24,31-32,34H,1-2H3/t31-,32+/m1/s1
InChIKeyAWNOUDQXDKHGHF-ZWXJPIIXSA-N
XLogP4.67
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 54.67
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate?
The IUPAC name of methyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate (CID 11192080) is methyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate.
What is the SMILES notation for methyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate?
The canonical SMILES for methyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate is COC(=O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](Nc1ccc(OC)cc1)c1ccco1.
What is the InChIKey of methyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate?
The InChIKey is AWNOUDQXDKHGHF-ZWXJPIIXSA-N. The full InChI is InChI=1S/C33H31NO5Si/c1-36-26-22-20-25(21-23-26)34-31(30-19-12-24-38-30)32(33(35)37-2)39-40(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-24,31-32,34H,1-2H3/t31-,32+/m1/s1.
What are the key properties of methyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate?
methyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate has a molecular weight of 549.70 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(furan-2-yl)-3-(4-methoxyanilino)-2-triphenylsilyloxypropanoate is sourced from PubChem (CID 11192080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).