ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate

C18H31FN2O6 — CID 170060455

IUPACethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate
SMILESC=C(CC)C(=O)NC(CC)C(=O)NC(CC(=O)OCC)C(CF)(OC)OC
InChIInChI=1S/C18H31FN2O6/c1-7-12(4)16(23)20-13(8-2)17(24)21-14(10-15(22)27-9-3)18(11-19,25-5)26-6/h13-14H,4,7-11H2,1-3,5-6H3,(H,20,23)(H,21,24)
InChIKeyOOPYILJBLSFMFP-UHFFFAOYSA-N
MW390.45 g/mol
LogP1.24
Rot. Bonds13

About ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate

ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate (PubChem CID 170060455) has the molecular formula C18H31FN2O6 and a molecular weight of 390.45 g/mol. Its IUPAC name is ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate.

Molecular Properties

Compound Nameethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate
PubChem CID170060455
Molecular FormulaC18H31FN2O6
Molecular Weight390.45 g/mol
Exact Mass390.22
IUPAC Nameethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate
SMILESC=C(CC)C(=O)NC(CC)C(=O)NC(CC(=O)OCC)C(CF)(OC)OC
InChIInChI=1S/C18H31FN2O6/c1-7-12(4)16(23)20-13(8-2)17(24)21-14(10-15(22)27-9-3)18(11-19,25-5)26-6/h13-14H,4,7-11H2,1-3,5-6H3,(H,20,23)(H,21,24)
InChIKeyOOPYILJBLSFMFP-UHFFFAOYSA-N
XLogP1.24
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate?
The IUPAC name of ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate (CID 170060455) is ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate.
What is the SMILES notation for ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate?
The canonical SMILES for ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate is C=C(CC)C(=O)NC(CC)C(=O)NC(CC(=O)OCC)C(CF)(OC)OC.
What is the InChIKey of ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate?
The InChIKey is OOPYILJBLSFMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2O6/c1-7-12(4)16(23)20-13(8-2)17(24)21-14(10-15(22)27-9-3)18(11-19,25-5)26-6/h13-14H,4,7-11H2,1-3,5-6H3,(H,20,23)(H,21,24).
What are the key properties of ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate?
ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate has a molecular weight of 390.45 g/mol, XLogP of 1.24, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate is sourced from PubChem (CID 170060455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).