propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate

C23H28N2O4 — CID 46686826

IUPACpropan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1ccc(NC(=O)C(C)C)cc1)c1ccccc1
InChIInChI=1S/C23H28N2O4/c1-15(2)22(27)24-19-12-10-18(11-13-19)23(28)25-20(14-21(26)29-16(3)4)17-8-6-5-7-9-17/h5-13,15-16,20H,14H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyUBZRMJZQXWXDFX-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.09
Rot. Bonds8

About propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate

propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate (PubChem CID 46686826) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate
PubChem CID46686826
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namepropan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1ccc(NC(=O)C(C)C)cc1)c1ccccc1
InChIInChI=1S/C23H28N2O4/c1-15(2)22(27)24-19-12-10-18(11-13-19)23(28)25-20(14-21(26)29-16(3)4)17-8-6-5-7-9-17/h5-13,15-16,20H,14H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyUBZRMJZQXWXDFX-UHFFFAOYSA-N
XLogP4.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-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

[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate
CID 39803836
propan-2-yl 3-[[4-(4-carbamoylphenoxy)benzoyl]amino]-3-phenylpropanoate
CID 56545987
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3S)-3-benzamido-3-phenylpropanoate
CID 26384443
propan-2-yl 3-phenyl-3-[(4-pyrazol-1-ylbenzoyl)amino]propanoate
CID 46637677
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
CID 55464119
propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate
CID 51256987
propan-2-yl 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
CID 46483434
propan-2-yl 3-[[3-(methylsulfamoyl)benzoyl]amino]-3-phenylpropanoate
CID 46483453
propan-2-yl 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoate
CID 55678292
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214921
4-[(3-benzamido-3-phenylpropanoyl)amino]-N-methylbenzamide
CID 55333107
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-3-benzamido-3-phenylpropanoate
CID 8734827

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate (CID 46686826) is propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate is CC(C)OC(=O)CC(NC(=O)c1ccc(NC(=O)C(C)C)cc1)c1ccccc1.
What is the InChIKey of propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is UBZRMJZQXWXDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(2)22(27)24-19-12-10-18(11-13-19)23(28)25-20(14-21(26)29-16(3)4)17-8-6-5-7-9-17/h5-13,15-16,20H,14H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate?
propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 396.49 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 46686826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).