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

C21H23FN2O4 — CID 2358073

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O4/c1-14(2)19(24-20(26)16-6-4-3-5-7-16)21(27)28-13-18(25)23-12-15-8-10-17(22)11-9-15/h3-11,14,19H,12-13H2,1-2H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyCDTVHRTZFIJDLX-IBGZPJMESA-N
MW386.42 g/mol
LogP2.44
Rot. Bonds8

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2358073) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2358073
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O4/c1-14(2)19(24-20(26)16-6-4-3-5-7-16)21(27)28-13-18(25)23-12-15-8-10-17(22)11-9-15/h3-11,14,19H,12-13H2,1-2H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyCDTVHRTZFIJDLX-IBGZPJMESA-N
XLogP2.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 2358073) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is CDTVHRTZFIJDLX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-14(2)19(24-20(26)16-6-4-3-5-7-16)21(27)28-13-18(25)23-12-15-8-10-17(22)11-9-15/h3-11,14,19H,12-13H2,1-2H3,(H,23,25)(H,24,26)/t19-/m0/s1.
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 386.42 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2358073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).