ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate

C21H24N2O4 — CID 2244064

IUPACethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N[C@H](C)CCc2ccccc2)cc1
InChIInChI=1S/C21H24N2O4/c1-3-27-21(26)17-11-13-18(14-12-17)23-20(25)19(24)22-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-15H,3,9-10H2,1-2H3,(H,22,24)(H,23,25)/t15-/m1/s1
InChIKeyNYFGOCRVGRGPIK-OAHLLOKOSA-N
MW368.43 g/mol
LogP2.94
Rot. Bonds7

About ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate

ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate (PubChem CID 2244064) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate
PubChem CID2244064
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N[C@H](C)CCc2ccccc2)cc1
InChIInChI=1S/C21H24N2O4/c1-3-27-21(26)17-11-13-18(14-12-17)23-20(25)19(24)22-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-15H,3,9-10H2,1-2H3,(H,22,24)(H,23,25)/t15-/m1/s1
InChIKeyNYFGOCRVGRGPIK-OAHLLOKOSA-N
XLogP2.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate with MolForge

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Related Compounds

N-[4-(hydrazinecarbonyl)phenyl]-N'-(4-phenylbutan-2-yl)oxamide
CID 45059559
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-acetamidobenzoate
CID 7654302
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
CID 7654238
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
4-(carbamoylamino)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 26013431
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
CID 113000783
ethyl 4-[[2-(2,6-diethylanilino)-2-oxoacetyl]amino]benzoate
CID 108500021
ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate
CID 133240212
N-(3-hydroxyphenyl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide
CID 51973354

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate (CID 2244064) is ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)N[C@H](C)CCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate?
The InChIKey is NYFGOCRVGRGPIK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-27-21(26)17-11-13-18(14-12-17)23-20(25)19(24)22-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-15H,3,9-10H2,1-2H3,(H,22,24)(H,23,25)/t15-/m1/s1.
What are the key properties of ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate?
ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 2244064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).