3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid

C16H14INO3 — CID 62883684

IUPAC3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C16H14INO3/c17-13-8-6-12(7-9-13)15(19)18-10-14(16(20)21)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,19)(H,20,21)
InChIKeyAXKKNBWOUGJBFI-UHFFFAOYSA-N
MW395.20 g/mol
LogP2.89
Rot. Bonds5

About 3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid

3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid (PubChem CID 62883684) has the molecular formula C16H14INO3 and a molecular weight of 395.20 g/mol. Its IUPAC name is 3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid
PubChem CID62883684
Molecular FormulaC16H14INO3
Molecular Weight395.20 g/mol
Exact Mass395.00
IUPAC Name3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C16H14INO3/c17-13-8-6-12(7-9-13)15(19)18-10-14(16(20)21)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,19)(H,20,21)
InChIKeyAXKKNBWOUGJBFI-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
CID 79685262
2-phenyl-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120528817
5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 162349981
3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
CID 62884007
2-phenyl-3-(pyrimidine-5-carbonylamino)propanoic acid
CID 102921485
2-hydroxy-3-[(4-iodobenzoyl)amino]propanoic acid
CID 66167865
(2S)-2-phenyl-3-[(4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 97081236
3-(furan-3-carbonylamino)-2-phenylpropanoic acid
CID 62883834
2-phenyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 62883489
2-[[(4-iodobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220470
2-phenyl-3-[[3-(propylcarbamoyl)benzoyl]amino]propanoic acid
CID 119254516
3-[(5-hydroxypyridine-3-carbonyl)amino]-2-phenylpropanoic acid
CID 63851328

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid (CID 62883684) is 3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid is O=C(NCC(C(=O)O)c1ccccc1)c1ccc(I)cc1.
What is the InChIKey of 3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid?
The InChIKey is AXKKNBWOUGJBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO3/c17-13-8-6-12(7-9-13)15(19)18-10-14(16(20)21)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,19)(H,20,21).
What are the key properties of 3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid?
3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid has a molecular weight of 395.20 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 62883684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).