3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid

C21H23FN2O5S — CID 141148482

IUPAC3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C21H23FN2O5S/c1-23-19(21(26)27)20(25)24-12-14-5-2-4-13-10-17(8-9-18(13)14)30(28,29)16-7-3-6-15(22)11-16/h3,6-11,14,19,23H,2,4-5,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyRJYNYUZGZJGUCX-UHFFFAOYSA-N
MW434.49 g/mol
LogP1.87
Rot. Bonds7

About 3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid

3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid (PubChem CID 141148482) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid
PubChem CID141148482
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C21H23FN2O5S/c1-23-19(21(26)27)20(25)24-12-14-5-2-4-13-10-17(8-9-18(13)14)30(28,29)16-7-3-6-15(22)11-16/h3,6-11,14,19,23H,2,4-5,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyRJYNYUZGZJGUCX-UHFFFAOYSA-N
XLogP1.87
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid (CID 141148482) is 3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid is CNC(C(=O)O)C(=O)NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of 3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is RJYNYUZGZJGUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c1-23-19(21(26)27)20(25)24-12-14-5-2-4-13-10-17(8-9-18(13)14)30(28,29)16-7-3-6-15(22)11-16/h3,6-11,14,19,23H,2,4-5,12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid?
3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 434.49 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 141148482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).