methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate

C17H26F2N6O6 — CID 177472352

IUPACmethyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(F)(F)n1cc(CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C17H26F2N6O6/c1-9(22-15(29)31-16(3,4)5)12(26)20-7-11-8-25(24-23-11)17(18,19)14(28)21-10(2)13(27)30-6/h8-10H,7H2,1-6H3,(H,20,26)(H,21,28)(H,22,29)/t9-,10-/m0/s1
InChIKeyPLQHCYKNZRCRIH-UWVGGRQHSA-N
MW448.43 g/mol
LogP0.03
Rot. Bonds8

About methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate

methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate (PubChem CID 177472352) has the molecular formula C17H26F2N6O6 and a molecular weight of 448.43 g/mol. Its IUPAC name is methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate
PubChem CID177472352
Molecular FormulaC17H26F2N6O6
Molecular Weight448.43 g/mol
Exact Mass448.19
IUPAC Namemethyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(F)(F)n1cc(CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C17H26F2N6O6/c1-9(22-15(29)31-16(3,4)5)12(26)20-7-11-8-25(24-23-11)17(18,19)14(28)21-10(2)13(27)30-6/h8-10H,7H2,1-6H3,(H,20,26)(H,21,28)(H,22,29)/t9-,10-/m0/s1
InChIKeyPLQHCYKNZRCRIH-UWVGGRQHSA-N
XLogP0.03
TPSA153.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate (CID 177472352) is methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C(F)(F)n1cc(CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)nn1.
What is the InChIKey of methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate?
The InChIKey is PLQHCYKNZRCRIH-UWVGGRQHSA-N. The full InChI is InChI=1S/C17H26F2N6O6/c1-9(22-15(29)31-16(3,4)5)12(26)20-7-11-8-25(24-23-11)17(18,19)14(28)21-10(2)13(27)30-6/h8-10H,7H2,1-6H3,(H,20,26)(H,21,28)(H,22,29)/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate?
methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate has a molecular weight of 448.43 g/mol, XLogP of 0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2,2-difluoro-2-[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 177472352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).