ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate

C22H23NO6 — CID 67642564

IUPACethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate
SMILESCCOC(=O)C(=O)C(=O)CC(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO6/c1-2-28-21(26)20(25)19(24)14-18(13-16-9-5-3-6-10-16)23-22(27)29-15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3,(H,23,27)
InChIKeyKOMPRNUHDGLRBW-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.62
Rot. Bonds10

About ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate

ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 67642564) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nameethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate
PubChem CID67642564
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Nameethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate
SMILESCCOC(=O)C(=O)C(=O)CC(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO6/c1-2-28-21(26)20(25)19(24)14-18(13-16-9-5-3-6-10-16)23-22(27)29-15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3,(H,23,27)
InChIKeyKOMPRNUHDGLRBW-UHFFFAOYSA-N
XLogP2.62
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 14393171
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2S)-1-(4-ethoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15222817
ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate
CID 102422359
benzyl N-[1-(2-aminopropanoylamino)-3-phenylpropan-2-yl]carbamate
CID 76777603
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 98005835
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
benzyl N-[1-(2-ethoxycarbonylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 12802541
methoxy-[3-phenyl-2-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 23213402
benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate
CID 75529808
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate (CID 67642564) is ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate is CCOC(=O)C(=O)C(=O)CC(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is KOMPRNUHDGLRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-2-28-21(26)20(25)19(24)14-18(13-16-9-5-3-6-10-16)23-22(27)29-15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3,(H,23,27).
What are the key properties of ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate?
ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 397.43 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 67642564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).