1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

C20H26F3N3O7 — CID 146213888

IUPAC1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)[C@H](CCC(=O)OC)NC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C20H26F3N3O7/c1-6-32-17(29)13(7-8-14(27)31-5)26-16(28)15-12(20(21,22)23)9-11(10-24-15)25-18(30)33-19(2,3)4/h9-10,13H,6-8H2,1-5H3,(H,25,30)(H,26,28)/t13-/m0/s1
InChIKeyJHVSIQNERYCRQK-ZDUSSCGKSA-N
MW477.44 g/mol
LogP3.06
Rot. Bonds8

About 1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (PubChem CID 146213888) has the molecular formula C20H26F3N3O7 and a molecular weight of 477.44 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
PubChem CID146213888
Molecular FormulaC20H26F3N3O7
Molecular Weight477.44 g/mol
Exact Mass477.17
IUPAC Name1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)[C@H](CCC(=O)OC)NC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C20H26F3N3O7/c1-6-32-17(29)13(7-8-14(27)31-5)26-16(28)15-12(20(21,22)23)9-11(10-24-15)25-18(30)33-19(2,3)4/h9-10,13H,6-8H2,1-5H3,(H,25,30)(H,26,28)/t13-/m0/s1
InChIKeyJHVSIQNERYCRQK-ZDUSSCGKSA-N
XLogP3.06
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (CID 146213888) is 1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)[C@H](CCC(=O)OC)NC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of 1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is JHVSIQNERYCRQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26F3N3O7/c1-6-32-17(29)13(7-8-14(27)31-5)26-16(28)15-12(20(21,22)23)9-11(10-24-15)25-18(30)33-19(2,3)4/h9-10,13H,6-8H2,1-5H3,(H,25,30)(H,26,28)/t13-/m0/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 477.44 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 146213888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).