[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate

C28H30N2O6 — CID 51478485

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
SMILESCCOc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C28H30N2O6/c1-3-34-24-16-15-22(18-25(24)35-4-2)29-26(31)19-36-28(33)23(17-20-11-7-5-8-12-20)30-27(32)21-13-9-6-10-14-21/h5-16,18,23H,3-4,17,19H2,1-2H3,(H,29,31)(H,30,32)/t23-/m0/s1
InChIKeyBDUXHGJTHIOPHZ-QHCPKHFHSA-N
MW490.56 g/mol
LogP4.01
Rot. Bonds12

About [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate

[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate (PubChem CID 51478485) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
PubChem CID51478485
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
SMILESCCOc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C28H30N2O6/c1-3-34-24-16-15-22(18-25(24)35-4-2)29-26(31)19-36-28(33)23(17-20-11-7-5-8-12-20)30-27(32)21-13-9-6-10-14-21/h5-16,18,23H,3-4,17,19H2,1-2H3,(H,29,31)(H,30,32)/t23-/m0/s1
InChIKeyBDUXHGJTHIOPHZ-QHCPKHFHSA-N
XLogP4.01
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate with MolForge

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196
[2-(ethylamino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 2582560
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 8821195
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 4621212
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 16596743
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 2582572
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2121472
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 46605778
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2582585
N-[(2R)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 40631438
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 9491599

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate (CID 51478485) is [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate is CCOc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate?
The InChIKey is BDUXHGJTHIOPHZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-3-34-24-16-15-22(18-25(24)35-4-2)29-26(31)19-36-28(33)23(17-20-11-7-5-8-12-20)30-27(32)21-13-9-6-10-14-21/h5-16,18,23H,3-4,17,19H2,1-2H3,(H,29,31)(H,30,32)/t23-/m0/s1.
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate has a molecular weight of 490.56 g/mol, XLogP of 4.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 51478485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).