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

C19H27F3N4O7S — CID 88898037

IUPACmethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C19H27F3N4O7S/c1-17(2,3)32-15(29)23-8-9(13(28)31-7)24-12(27)10-11(19(20,21)22)25-14(34-10)26-16(30)33-18(4,5)6/h9H,8H2,1-7H3,(H,23,29)(H,24,27)(H,25,26,30)/t9-/m0/s1
InChIKeyQEPFIWMGAMOBGX-VIFPVBQESA-N
MW512.51 g/mol
LogP3.31
Rot. Bonds6

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

methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 88898037) has the molecular formula C19H27F3N4O7S and a molecular weight of 512.51 g/mol. Its IUPAC name is methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
PubChem CID88898037
Molecular FormulaC19H27F3N4O7S
Molecular Weight512.51 g/mol
Exact Mass512.16
IUPAC Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C19H27F3N4O7S/c1-17(2,3)32-15(29)23-8-9(13(28)31-7)24-12(27)10-11(19(20,21)22)25-14(34-10)26-16(30)33-18(4,5)6/h9H,8H2,1-7H3,(H,23,29)(H,24,27)(H,25,26,30)/t9-/m0/s1
InChIKeyQEPFIWMGAMOBGX-VIFPVBQESA-N
XLogP3.31
TPSA144.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate (CID 88898037) is methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate is COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The InChIKey is QEPFIWMGAMOBGX-VIFPVBQESA-N. The full InChI is InChI=1S/C19H27F3N4O7S/c1-17(2,3)32-15(29)23-8-9(13(28)31-7)24-12(27)10-11(19(20,21)22)25-14(34-10)26-16(30)33-18(4,5)6/h9H,8H2,1-7H3,(H,23,29)(H,24,27)(H,25,26,30)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate?
methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 512.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 88898037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).