diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

C16H20F3N3O5 — CID 146213885

IUPACdiethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C16H20F3N3O5/c1-3-26-12(23)6-5-11(15(25)27-4-2)22-14(24)13-10(16(17,18)19)7-9(20)8-21-13/h7-8,11H,3-6,20H2,1-2H3,(H,22,24)/t11-/m0/s1
InChIKeyRYFPWDNYWCCRBS-NSHDSACASA-N
MW391.35 g/mol
LogP1.69
Rot. Bonds8

About diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (PubChem CID 146213885) has the molecular formula C16H20F3N3O5 and a molecular weight of 391.35 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
PubChem CID146213885
Molecular FormulaC16H20F3N3O5
Molecular Weight391.35 g/mol
Exact Mass391.14
IUPAC Namediethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C16H20F3N3O5/c1-3-26-12(23)6-5-11(15(25)27-4-2)22-14(24)13-10(16(17,18)19)7-9(20)8-21-13/h7-8,11H,3-6,20H2,1-2H3,(H,22,24)/t11-/m0/s1
InChIKeyRYFPWDNYWCCRBS-NSHDSACASA-N
XLogP1.69
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (CID 146213885) is diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is RYFPWDNYWCCRBS-NSHDSACASA-N. The full InChI is InChI=1S/C16H20F3N3O5/c1-3-26-12(23)6-5-11(15(25)27-4-2)22-14(24)13-10(16(17,18)19)7-9(20)8-21-13/h7-8,11H,3-6,20H2,1-2H3,(H,22,24)/t11-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 391.35 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 146213885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).