ethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C17H26F3N3O4S — CID 139564534

IUPACethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N[C@@H](CNC(=O)OC(C)(C)C)C(C)C)nc1C(F)(F)F
InChIInChI=1S/C17H26F3N3O4S/c1-7-26-13(24)11-12(17(18,19)20)23-14(28-11)22-10(9(2)3)8-21-15(25)27-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,21,25)(H,22,23)/t10-/m0/s1
InChIKeyNNRUBKAAMBPGAN-JTQLQIEISA-N
MW425.47 g/mol
LogP4.30
Rot. Bonds7

About ethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 139564534) has the molecular formula C17H26F3N3O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is ethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID139564534
Molecular FormulaC17H26F3N3O4S
Molecular Weight425.47 g/mol
Exact Mass425.16
IUPAC Nameethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N[C@@H](CNC(=O)OC(C)(C)C)C(C)C)nc1C(F)(F)F
InChIInChI=1S/C17H26F3N3O4S/c1-7-26-13(24)11-12(17(18,19)20)23-14(28-11)22-10(9(2)3)8-21-15(25)27-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,21,25)(H,22,23)/t10-/m0/s1
InChIKeyNNRUBKAAMBPGAN-JTQLQIEISA-N
XLogP4.30
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 139564534) is ethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N[C@@H](CNC(=O)OC(C)(C)C)C(C)C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is NNRUBKAAMBPGAN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H26F3N3O4S/c1-7-26-13(24)11-12(17(18,19)20)23-14(28-11)22-10(9(2)3)8-21-15(25)27-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,21,25)(H,22,23)/t10-/m0/s1.
What are the key properties of ethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 425.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 139564534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).