ethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate

C15H24N2O4S — CID 10687742

IUPACethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n1
InChIInChI=1S/C15H24N2O4S/c1-7-20-13(18)10-8-22-12(16-10)11(9(2)3)17-14(19)21-15(4,5)6/h8-9,11H,7H2,1-6H3,(H,17,19)/t11-/m0/s1
InChIKeyLTBUKXCAWCXBBD-NSHDSACASA-N
MW328.43 g/mol
LogP3.54
Rot. Bonds5

About ethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 10687742) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is ethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate
PubChem CID10687742
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Nameethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n1
InChIInChI=1S/C15H24N2O4S/c1-7-20-13(18)10-8-22-12(16-10)11(9(2)3)17-14(19)21-15(4,5)6/h8-9,11H,7H2,1-6H3,(H,17,19)/t11-/m0/s1
InChIKeyLTBUKXCAWCXBBD-NSHDSACASA-N
XLogP3.54
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate (CID 10687742) is ethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n1.
What is the InChIKey of ethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is LTBUKXCAWCXBBD-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-7-20-13(18)10-8-22-12(16-10)11(9(2)3)17-14(19)21-15(4,5)6/h8-9,11H,7H2,1-6H3,(H,17,19)/t11-/m0/s1.
What are the key properties of ethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 328.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10687742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).