tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate

C28H41N3O6S — CID 58979287

IUPACtert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate
SMILESCc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)OC(C)(C)C)c(CNC(=O)OC(C)C)c1
InChIInChI=1S/C28H41N3O6S/c1-19(2)36-27(33)29-18-22-17-23(9-7-21(22)8-10-25(32)37-28(4,5)6)35-14-11-24-20(3)38-26(30-24)31-12-15-34-16-13-31/h7,9,17,19H,8,10-16,18H2,1-6H3,(H,29,33)
InChIKeyPYQHDAIWCQUMLK-UHFFFAOYSA-N
MW547.72 g/mol
LogP4.82
Rot. Bonds11

About tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate

tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate (PubChem CID 58979287) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate
PubChem CID58979287
Molecular FormulaC28H41N3O6S
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC Nametert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate
SMILESCc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)OC(C)(C)C)c(CNC(=O)OC(C)C)c1
InChIInChI=1S/C28H41N3O6S/c1-19(2)36-27(33)29-18-22-17-23(9-7-21(22)8-10-25(32)37-28(4,5)6)35-14-11-24-20(3)38-26(30-24)31-12-15-34-16-13-31/h7,9,17,19H,8,10-16,18H2,1-6H3,(H,29,33)
InChIKeyPYQHDAIWCQUMLK-UHFFFAOYSA-N
XLogP4.82
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate (CID 58979287) is tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate is Cc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)OC(C)(C)C)c(CNC(=O)OC(C)C)c1.
What is the InChIKey of tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate?
The InChIKey is PYQHDAIWCQUMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-19(2)36-27(33)29-18-22-17-23(9-7-21(22)8-10-25(32)37-28(4,5)6)35-14-11-24-20(3)38-26(30-24)31-12-15-34-16-13-31/h7,9,17,19H,8,10-16,18H2,1-6H3,(H,29,33).
What are the key properties of tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate?
tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate has a molecular weight of 547.72 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate is sourced from PubChem (CID 58979287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).