methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate

C18H17NO4 — CID 88798697

IUPACmethyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate
SMILESCOC(=O)C(C=O)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-23-18(22)15(12-20)19-17(21)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15-16H,1H3,(H,19,21)
InChIKeyHQRDQOJLQCYSBK-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.68
Rot. Bonds6

About methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate

methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate (PubChem CID 88798697) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate
PubChem CID88798697
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate
SMILESCOC(=O)C(C=O)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-23-18(22)15(12-20)19-17(21)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15-16H,1H3,(H,19,21)
InChIKeyHQRDQOJLQCYSBK-UHFFFAOYSA-N
XLogP1.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
N-(1-hydroxypropan-2-yl)-2,2-diphenylacetamide
CID 78856864
N-butan-2-yl-2,2-diphenylacetamide
CID 3094060
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
N-[(1R)-1-cyclopropylethyl]-2,2-diphenylacetamide
CID 8855432
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
2,2-diphenyl-N-[(2R)-1-phenylpropan-2-yl]acetamide
CID 1375536
N-[1-(4-methoxyphenyl)propyl]-2,2-diphenylacetamide
CID 55371775
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 949191
methyl 6-oxo-2,5-diphenylhexanoate
CID 175142316
(2S)-2-[(2,2-diphenylacetyl)amino]propanoate
CID 6946270
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate?
The IUPAC name of methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate (CID 88798697) is methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate is COC(=O)C(C=O)NC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate?
The InChIKey is HQRDQOJLQCYSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-23-18(22)15(12-20)19-17(21)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15-16H,1H3,(H,19,21).
What are the key properties of methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate?
methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate has a molecular weight of 311.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate is sourced from PubChem (CID 88798697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).