diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate

C24H29NO6 — CID 7917436

IUPACdiethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(OCC(=O)N[C@@H](C)CCc2ccccc2)cc(C(=O)OCC)c1
InChIInChI=1S/C24H29NO6/c1-4-29-23(27)19-13-20(24(28)30-5-2)15-21(14-19)31-16-22(26)25-17(3)11-12-18-9-7-6-8-10-18/h6-10,13-15,17H,4-5,11-12,16H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyIPKIZCFEHIQXRG-KRWDZBQOSA-N
MW427.50 g/mol
LogP3.56
Rot. Bonds11

About diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate

diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate (PubChem CID 7917436) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate
PubChem CID7917436
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Namediethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(OCC(=O)N[C@@H](C)CCc2ccccc2)cc(C(=O)OCC)c1
InChIInChI=1S/C24H29NO6/c1-4-29-23(27)19-13-20(24(28)30-5-2)15-21(14-19)31-16-22(26)25-17(3)11-12-18-9-7-6-8-10-18/h6-10,13-15,17H,4-5,11-12,16H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyIPKIZCFEHIQXRG-KRWDZBQOSA-N
XLogP3.56
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] naphthalene-2-carboxylate
CID 2507620
2-(4-cyanophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 3593728
3,5-diethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 46853566
2-(4-bromophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 16552551
N-benzyl-3-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzamide
CID 7590033
2-[(2-phenoxyacetyl)amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2128560
2-(2,3-dihydro-1H-inden-5-yloxy)-N-(4-phenylbutan-2-yl)acetamide
CID 16552545
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-hydroxybenzoate
CID 7483706
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-methylphenoxy)acetate
CID 95795801
diethyl 5-[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate
CID 8886196

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate (CID 7917436) is diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(OCC(=O)N[C@@H](C)CCc2ccccc2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate?
The InChIKey is IPKIZCFEHIQXRG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29NO6/c1-4-29-23(27)19-13-20(24(28)30-5-2)15-21(14-19)31-16-22(26)25-17(3)11-12-18-9-7-6-8-10-18/h6-10,13-15,17H,4-5,11-12,16H2,1-3H3,(H,25,26)/t17-/m0/s1.
What are the key properties of diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate?
diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate has a molecular weight of 427.50 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 7917436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).