methyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate

C14H19F3N4O5S — CID 88931174

IUPACmethyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C14H19F3N4O5S/c1-13(2,3)26-12(24)21-11-20-8(14(15,16)17)7(27-11)9(22)19-6(5-18)10(23)25-4/h6H,5,18H2,1-4H3,(H,19,22)(H,20,21,24)/t6-/m0/s1
InChIKeyIKLQREFEYLUGKX-LURJTMIESA-N
MW412.39 g/mol
LogP1.74
Rot. Bonds5

About methyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate

methyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 88931174) has the molecular formula C14H19F3N4O5S and a molecular weight of 412.39 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
PubChem CID88931174
Molecular FormulaC14H19F3N4O5S
Molecular Weight412.39 g/mol
Exact Mass412.10
IUPAC Namemethyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C14H19F3N4O5S/c1-13(2,3)26-12(24)21-11-20-8(14(15,16)17)7(27-11)9(22)19-6(5-18)10(23)25-4/h6H,5,18H2,1-4H3,(H,19,22)(H,20,21,24)/t6-/m0/s1
InChIKeyIKLQREFEYLUGKX-LURJTMIESA-N
XLogP1.74
TPSA132.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate (CID 88931174) is methyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate is COC(=O)[C@H](CN)NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of methyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The InChIKey is IKLQREFEYLUGKX-LURJTMIESA-N. The full InChI is InChI=1S/C14H19F3N4O5S/c1-13(2,3)26-12(24)21-11-20-8(14(15,16)17)7(27-11)9(22)19-6(5-18)10(23)25-4/h6H,5,18H2,1-4H3,(H,19,22)(H,20,21,24)/t6-/m0/s1.
What are the key properties of methyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
methyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 412.39 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 88931174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).