[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C23H26N2O4 — CID 2382893

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H26N2O4/c1-16(2)21(24-22(27)18-10-4-3-5-11-18)23(28)29-15-20(26)25-14-8-12-17-9-6-7-13-19(17)25/h3-7,9-11,13,16,21H,8,12,14-15H2,1-2H3,(H,24,27)/t21-/m0/s1
InChIKeyOMYHTQCVXDCVKG-NRFANRHFSA-N
MW394.47 g/mol
LogP2.96
Rot. Bonds6

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2382893) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2382893
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H26N2O4/c1-16(2)21(24-22(27)18-10-4-3-5-11-18)23(28)29-15-20(26)25-14-8-12-17-9-6-7-13-19(17)25/h3-7,9-11,13,16,21H,8,12,14-15H2,1-2H3,(H,24,27)/t21-/m0/s1
InChIKeyOMYHTQCVXDCVKG-NRFANRHFSA-N
XLogP2.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 2382893) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is OMYHTQCVXDCVKG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16(2)21(24-22(27)18-10-4-3-5-11-18)23(28)29-15-20(26)25-14-8-12-17-9-6-7-13-19(17)25/h3-7,9-11,13,16,21H,8,12,14-15H2,1-2H3,(H,24,27)/t21-/m0/s1.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 394.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2382893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).