[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate

C23H29NO6 — CID 7860421

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C23H29NO6/c1-5-27-19-13-18(14-20(28-6-2)22(19)29-7-3)23(26)30-15-21(25)24-16(4)17-11-9-8-10-12-17/h8-14,16H,5-7,15H2,1-4H3,(H,24,25)/t16-/m1/s1
InChIKeyWJZVKLYBQAHRJO-MRXNPFEDSA-N
MW415.49 g/mol
LogP3.92
Rot. Bonds11

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate (PubChem CID 7860421) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate
PubChem CID7860421
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C23H29NO6/c1-5-27-19-13-18(14-20(28-6-2)22(19)29-7-3)23(26)30-15-21(25)24-16(4)17-11-9-8-10-12-17/h8-14,16H,5-7,15H2,1-4H3,(H,24,25)/t16-/m1/s1
InChIKeyWJZVKLYBQAHRJO-MRXNPFEDSA-N
XLogP3.92
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-ethoxy-4-methoxybenzoate
CID 7558706
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 7860383
2-(2-ethoxyphenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 731794
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 40823928
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate
CID 7783953
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-(ethylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 2505134
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 2515023
(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate
CID 2363630
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-fluoro-4-methoxybenzoate
CID 7522915
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7654320

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate (CID 7860421) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)cc(OCC)c1OCC.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate?
The InChIKey is WJZVKLYBQAHRJO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29NO6/c1-5-27-19-13-18(14-20(28-6-2)22(19)29-7-3)23(26)30-15-21(25)24-16(4)17-11-9-8-10-12-17/h8-14,16H,5-7,15H2,1-4H3,(H,24,25)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate has a molecular weight of 415.49 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 7860421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).