[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate

C23H28N2O4 — CID 7132855

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C23H28N2O4/c1-16(26)24-20(17-8-6-5-7-9-17)14-22(28)29-15-21(27)25-19-12-10-18(11-13-19)23(2,3)4/h5-13,20H,14-15H2,1-4H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyYJGYQYWEWANUDR-FQEVSTJZSA-N
MW396.49 g/mol
LogP3.73
Rot. Bonds7

About [2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate

[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate (PubChem CID 7132855) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
PubChem CID7132855
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C23H28N2O4/c1-16(26)24-20(17-8-6-5-7-9-17)14-22(28)29-15-21(27)25-19-12-10-18(11-13-19)23(2,3)4/h5-13,20H,14-15H2,1-4H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyYJGYQYWEWANUDR-FQEVSTJZSA-N
XLogP3.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-(naphthalen-2-ylamino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132916
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132821
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132999
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132896
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132531
methyl 4-[[2-[(3R)-3-benzamido-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 29170764
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228166
[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132987
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55380350

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate (CID 7132855) is [2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](CC(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate?
The InChIKey is YJGYQYWEWANUDR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16(26)24-20(17-8-6-5-7-9-17)14-22(28)29-15-21(27)25-19-12-10-18(11-13-19)23(2,3)4/h5-13,20H,14-15H2,1-4H3,(H,24,26)(H,25,27)/t20-/m0/s1.
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate?
[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate has a molecular weight of 396.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 7132855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).