[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C22H25FN2O4 — CID 2358436

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4/c1-15(2)20(25-21(27)17-6-4-3-5-7-17)22(28)29-14-19(26)24-13-12-16-8-10-18(23)11-9-16/h3-11,15,20H,12-14H2,1-2H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyBIVACRTWVOEASY-FQEVSTJZSA-N
MW400.45 g/mol
LogP2.48
Rot. Bonds9

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2358436) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2358436
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4/c1-15(2)20(25-21(27)17-6-4-3-5-7-17)22(28)29-14-19(26)24-13-12-16-8-10-18(23)11-9-16/h3-11,15,20H,12-14H2,1-2H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyBIVACRTWVOEASY-FQEVSTJZSA-N
XLogP2.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 2358436) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is BIVACRTWVOEASY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-15(2)20(25-21(27)17-6-4-3-5-7-17)22(28)29-14-19(26)24-13-12-16-8-10-18(23)11-9-16/h3-11,15,20H,12-14H2,1-2H3,(H,24,26)(H,25,27)/t20-/m0/s1.
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 400.45 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2358436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).