[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate

C21H21FN2O4 — CID 4790458

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(F)cc1)NC1CCCc2ccccc21
InChIInChI=1S/C21H21FN2O4/c22-16-10-8-15(9-11-16)21(27)23-12-20(26)28-13-19(25)24-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,23,27)(H,24,25)
InChIKeyOUUFVRHXLYWMSC-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.29
Rot. Bonds6

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate (PubChem CID 4790458) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate
PubChem CID4790458
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(F)cc1)NC1CCCc2ccccc21
InChIInChI=1S/C21H21FN2O4/c22-16-10-8-15(9-11-16)21(27)23-12-20(26)28-13-19(25)24-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,23,27)(H,24,25)
InChIKeyOUUFVRHXLYWMSC-UHFFFAOYSA-N
XLogP2.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate (CID 4790458) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate is O=C(COC(=O)CNC(=O)c1ccc(F)cc1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate?
The InChIKey is OUUFVRHXLYWMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c22-16-10-8-15(9-11-16)21(27)23-12-20(26)28-13-19(25)24-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,23,27)(H,24,25).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate has a molecular weight of 384.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 4790458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).