tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate

C20H24N2O4 — CID 174598628

IUPACtert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(NC(=O)C(N)Cc2ccccc2)cc1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-25-19(24)15-9-11-16(12-10-15)22-18(23)17(21)13-14-7-5-4-6-8-14/h4-12,17H,13,21H2,1-3H3,(H,22,23)
InChIKeyHTTPJMPDFOXXJG-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.08
Rot. Bonds6

About tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate

tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate (PubChem CID 174598628) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate
PubChem CID174598628
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(NC(=O)C(N)Cc2ccccc2)cc1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-25-19(24)15-9-11-16(12-10-15)22-18(23)17(21)13-14-7-5-4-6-8-14/h4-12,17H,13,21H2,1-3H3,(H,22,23)
InChIKeyHTTPJMPDFOXXJG-UHFFFAOYSA-N
XLogP3.08
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate 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

4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
(2R)-2-amino-N-(4-iodophenyl)-3-phenylpropanamide
CID 28976654
(2S)-2-amino-N-(4-butan-2-yloxyphenyl)-3-phenylpropanamide;hydrochloride
CID 119298178
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,N-dipropylbenzamide;hydrochloride
CID 119282808
N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate?
The IUPAC name of tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate (CID 174598628) is tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate?
The canonical SMILES for tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccc(NC(=O)C(N)Cc2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate?
The InChIKey is HTTPJMPDFOXXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,3)26-25-19(24)15-9-11-16(12-10-15)22-18(23)17(21)13-14-7-5-4-6-8-14/h4-12,17H,13,21H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate?
tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate has a molecular weight of 356.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate is sourced from PubChem (CID 174598628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).