[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate

C18H25F3N4O6S — CID 166974456

IUPAC[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate
SMILESCCCC(=O)OCc1sc(NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C18H25F3N4O6S/c1-5-6-13(28)30-9-10-14(18(19,20)21)25-15(32-10)24-12(27)8-22-11(26)7-23-16(29)31-17(2,3)4/h5-9H2,1-4H3,(H,22,26)(H,23,29)(H,24,25,27)
InChIKeyYDXGQAVDFDNVSX-UHFFFAOYSA-N
MW482.48 g/mol
LogP2.58
Rot. Bonds9

About [2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate

[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate (PubChem CID 166974456) has the molecular formula C18H25F3N4O6S and a molecular weight of 482.48 g/mol. Its IUPAC name is [2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate.

Molecular Properties

Compound Name[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate
PubChem CID166974456
Molecular FormulaC18H25F3N4O6S
Molecular Weight482.48 g/mol
Exact Mass482.14
IUPAC Name[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate
SMILESCCCC(=O)OCc1sc(NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C18H25F3N4O6S/c1-5-6-13(28)30-9-10-14(18(19,20)21)25-15(32-10)24-12(27)8-22-11(26)7-23-16(29)31-17(2,3)4/h5-9H2,1-4H3,(H,22,26)(H,23,29)(H,24,25,27)
InChIKeyYDXGQAVDFDNVSX-UHFFFAOYSA-N
XLogP2.58
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate?
The IUPAC name of [2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate (CID 166974456) is [2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate.
What is the SMILES notation for [2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate?
The canonical SMILES for [2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate is CCCC(=O)OCc1sc(NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of [2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate?
The InChIKey is YDXGQAVDFDNVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O6S/c1-5-6-13(28)30-9-10-14(18(19,20)21)25-15(32-10)24-12(27)8-22-11(26)7-23-16(29)31-17(2,3)4/h5-9H2,1-4H3,(H,22,26)(H,23,29)(H,24,25,27).
What are the key properties of [2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate?
[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate has a molecular weight of 482.48 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl butanoate is sourced from PubChem (CID 166974456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).