ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate

C21H25IN2O3 — CID 22905305

IUPACethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)c1cc(I)cc(N)c1C(C)C)c1ccccc1
InChIInChI=1S/C21H25IN2O3/c1-4-27-19(25)12-18(14-8-6-5-7-9-14)24-21(26)16-10-15(22)11-17(23)20(16)13(2)3/h5-11,13,18H,4,12,23H2,1-3H3,(H,24,26)
InChIKeyOPWTXCPZXNCAOT-UHFFFAOYSA-N
MW480.35 g/mol
LogP4.42
Rot. Bonds7

About ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate

ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate (PubChem CID 22905305) has the molecular formula C21H25IN2O3 and a molecular weight of 480.35 g/mol. Its IUPAC name is ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate
PubChem CID22905305
Molecular FormulaC21H25IN2O3
Molecular Weight480.35 g/mol
Exact Mass480.09
IUPAC Nameethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)c1cc(I)cc(N)c1C(C)C)c1ccccc1
InChIInChI=1S/C21H25IN2O3/c1-4-27-19(25)12-18(14-8-6-5-7-9-14)24-21(26)16-10-15(22)11-17(23)20(16)13(2)3/h5-11,13,18H,4,12,23H2,1-3H3,(H,24,26)
InChIKeyOPWTXCPZXNCAOT-UHFFFAOYSA-N
XLogP4.42
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate
CID 22905331
ethyl 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 18323152
ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879116
methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate
CID 22917003
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl 3-(4-methoxyphenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 4042935
ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate
CID 7310443
ethyl 3-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoate
CID 60590432
ethyl (3R)-3-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-3-phenylpropanoate
CID 16726269
ethyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 120626395
ethyl (3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7310541
ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 10131981

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate (CID 22905305) is ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate is CCOC(=O)CC(NC(=O)c1cc(I)cc(N)c1C(C)C)c1ccccc1.
What is the InChIKey of ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate?
The InChIKey is OPWTXCPZXNCAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN2O3/c1-4-27-19(25)12-18(14-8-6-5-7-9-14)24-21(26)16-10-15(22)11-17(23)20(16)13(2)3/h5-11,13,18H,4,12,23H2,1-3H3,(H,24,26).
What are the key properties of ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate?
ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate has a molecular weight of 480.35 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 22905305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).