[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate

C23H27N3O5 — CID 7132913

IUPAC[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)OCC(=O)NCC(=O)Nc1cccc(C)c1C)c1ccccc1
InChIInChI=1S/C23H27N3O5/c1-15-8-7-11-19(16(15)2)26-21(28)13-24-22(29)14-31-23(30)12-20(25-17(3)27)18-9-5-4-6-10-18/h4-11,20H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyMBEHBRGJDJZICH-FQEVSTJZSA-N
MW425.49 g/mol
LogP2.17
Rot. Bonds9

About [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate

[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate (PubChem CID 7132913) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
PubChem CID7132913
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)OCC(=O)NCC(=O)Nc1cccc(C)c1C)c1ccccc1
InChIInChI=1S/C23H27N3O5/c1-15-8-7-11-19(16(15)2)26-21(28)13-24-22(29)14-31-23(30)12-20(25-17(3)27)18-9-5-4-6-10-18/h4-11,20H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyMBEHBRGJDJZICH-FQEVSTJZSA-N
XLogP2.17
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate with MolForge

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Related Compounds

[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132999
(3R)-3-acetamido-N-(2-methylphenyl)-3-phenylpropanamide
CID 2599103
[2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 2607431
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633220
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132905
3-acetamido-N-(3-chloro-2-methylphenyl)-3-phenylpropanamide
CID 17401242
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
[2-oxo-2-(4-phenylanilino)ethyl] 3-acetamido-3-phenylpropanoate
CID 5180670
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 2120872
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132531
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757922
[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132855

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate (CID 7132913) is [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](CC(=O)OCC(=O)NCC(=O)Nc1cccc(C)c1C)c1ccccc1.
What is the InChIKey of [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate?
The InChIKey is MBEHBRGJDJZICH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-15-8-7-11-19(16(15)2)26-21(28)13-24-22(29)14-31-23(30)12-20(25-17(3)27)18-9-5-4-6-10-18/h4-11,20H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t20-/m0/s1.
What are the key properties of [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate?
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate has a molecular weight of 425.49 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 7132913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).