ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate

C17H28N2O5S — CID 16664744

IUPACethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H](O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C)n1
InChIInChI=1S/C17H28N2O5S/c1-7-23-15(21)12-9-25-14(18-12)13(20)8-11(10(2)3)19-16(22)24-17(4,5)6/h9-11,13,20H,7-8H2,1-6H3,(H,19,22)/t11-,13-/m1/s1
InChIKeyGRYMFJTXVBVTGF-DGCLKSJQSA-N
MW372.49 g/mol
LogP3.29
Rot. Bonds7

About ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 16664744) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate
PubChem CID16664744
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Nameethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H](O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C)n1
InChIInChI=1S/C17H28N2O5S/c1-7-23-15(21)12-9-25-14(18-12)13(20)8-11(10(2)3)19-16(22)24-17(4,5)6/h9-11,13,20H,7-8H2,1-6H3,(H,19,22)/t11-,13-/m1/s1
InChIKeyGRYMFJTXVBVTGF-DGCLKSJQSA-N
XLogP3.29
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate (CID 16664744) is ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@H](O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C)n1.
What is the InChIKey of ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is GRYMFJTXVBVTGF-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-7-23-15(21)12-9-25-14(18-12)13(20)8-11(10(2)3)19-16(22)24-17(4,5)6/h9-11,13,20H,7-8H2,1-6H3,(H,19,22)/t11-,13-/m1/s1.
What are the key properties of ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16664744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).