methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate

C22H31NO3S — CID 134954513

IUPACmethyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)[C@@H](N)[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cccs1
InChIInChI=1S/C22H31NO3S/c1-21(2,3)14-11-13(12-15(19(14)24)22(4,5)6)17(16-9-8-10-27-16)18(23)20(25)26-7/h8-12,17-18,24H,23H2,1-7H3/t17-,18+/m1/s1
InChIKeyKBTKGMZWHCYTLZ-MSOLQXFVSA-N
MW389.56 g/mol
LogP4.68
Rot. Bonds4

About methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate

methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate (PubChem CID 134954513) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate
PubChem CID134954513
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC Namemethyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)[C@@H](N)[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cccs1
InChIInChI=1S/C22H31NO3S/c1-21(2,3)14-11-13(12-15(19(14)24)22(4,5)6)17(16-9-8-10-27-16)18(23)20(25)26-7/h8-12,17-18,24H,23H2,1-7H3/t17-,18+/m1/s1
InChIKeyKBTKGMZWHCYTLZ-MSOLQXFVSA-N
XLogP4.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate (CID 134954513) is methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate is COC(=O)[C@@H](N)[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cccs1.
What is the InChIKey of methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate?
The InChIKey is KBTKGMZWHCYTLZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-21(2,3)14-11-13(12-15(19(14)24)22(4,5)6)17(16-9-8-10-27-16)18(23)20(25)26-7/h8-12,17-18,24H,23H2,1-7H3/t17-,18+/m1/s1.
What are the key properties of methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate?
methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate has a molecular weight of 389.56 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 134954513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).