[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C23H27FN2O4 — CID 8848386

IUPAC[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCCN(C(=O)COC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O4/c1-4-26(19-12-10-18(24)11-13-19)21(28)15-30-23(29)22(16(2)3)25-20(27)14-17-8-6-5-7-9-17/h5-13,16,22H,4,14-15H2,1-3H3,(H,25,27)/t22-/m0/s1
InChIKeyQQBJLOUCVOLXDU-QFIPXVFZSA-N
MW414.48 g/mol
LogP3.11
Rot. Bonds9

About [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 8848386) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID8848386
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCCN(C(=O)COC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O4/c1-4-26(19-12-10-18(24)11-13-19)21(28)15-30-23(29)22(16(2)3)25-20(27)14-17-8-6-5-7-9-17/h5-13,16,22H,4,14-15H2,1-3H3,(H,25,27)/t22-/m0/s1
InChIKeyQQBJLOUCVOLXDU-QFIPXVFZSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 8848386) is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CCN(C(=O)COC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C)c1ccc(F)cc1.
What is the InChIKey of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is QQBJLOUCVOLXDU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-4-26(19-12-10-18(24)11-13-19)21(28)15-30-23(29)22(16(2)3)25-20(27)14-17-8-6-5-7-9-17/h5-13,16,22H,4,14-15H2,1-3H3,(H,25,27)/t22-/m0/s1.
What are the key properties of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 414.48 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 8848386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).