diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate

C20H28FN3O7 — CID 146213805

IUPACdiethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1F)C(=O)OCC
InChIInChI=1S/C20H28FN3O7/c1-6-29-15(25)9-8-14(18(27)30-7-2)24-17(26)16-13(21)10-12(11-22-16)23-19(28)31-20(3,4)5/h10-11,14H,6-9H2,1-5H3,(H,23,28)(H,24,26)/t14-/m0/s1
InChIKeyULVANAAVZKRCHZ-AWEZNQCLSA-N
MW441.46 g/mol
LogP2.57
Rot. Bonds9

About diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate (PubChem CID 146213805) has the molecular formula C20H28FN3O7 and a molecular weight of 441.46 g/mol. Its IUPAC name is diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate
PubChem CID146213805
Molecular FormulaC20H28FN3O7
Molecular Weight441.46 g/mol
Exact Mass441.19
IUPAC Namediethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1F)C(=O)OCC
InChIInChI=1S/C20H28FN3O7/c1-6-29-15(25)9-8-14(18(27)30-7-2)24-17(26)16-13(21)10-12(11-22-16)23-19(28)31-20(3,4)5/h10-11,14H,6-9H2,1-5H3,(H,23,28)(H,24,26)/t14-/m0/s1
InChIKeyULVANAAVZKRCHZ-AWEZNQCLSA-N
XLogP2.57
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.57
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 diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate (CID 146213805) is diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1F)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is ULVANAAVZKRCHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28FN3O7/c1-6-29-15(25)9-8-14(18(27)30-7-2)24-17(26)16-13(21)10-12(11-22-16)23-19(28)31-20(3,4)5/h10-11,14H,6-9H2,1-5H3,(H,23,28)(H,24,26)/t14-/m0/s1.
What are the key properties of diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 441.46 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 146213805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).