3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid

C18H16INO3 — CID 175853084

IUPAC3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid
SMILESC=C(C(=O)NC(Cc1ccc(I)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H16INO3/c1-12(14-5-3-2-4-6-14)17(21)20-16(18(22)23)11-13-7-9-15(19)10-8-13/h2-10,16H,1,11H2,(H,20,21)(H,22,23)
InChIKeyRRAOOMFERNLAMA-UHFFFAOYSA-N
MW421.23 g/mol
LogP3.12
Rot. Bonds6

About 3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid

3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid (PubChem CID 175853084) has the molecular formula C18H16INO3 and a molecular weight of 421.23 g/mol. Its IUPAC name is 3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid
PubChem CID175853084
Molecular FormulaC18H16INO3
Molecular Weight421.23 g/mol
Exact Mass421.02
IUPAC Name3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid
SMILESC=C(C(=O)NC(Cc1ccc(I)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H16INO3/c1-12(14-5-3-2-4-6-14)17(21)20-16(18(22)23)11-13-7-9-15(19)10-8-13/h2-10,16H,1,11H2,(H,20,21)(H,22,23)
InChIKeyRRAOOMFERNLAMA-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid
CID 57142136
(2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid
CID 54355080
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
CID 21364662
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
CID 71348421
2-(carbamoylamino)-3-(4-phenylphenyl)propanoic acid
CID 102401839
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
CID 54102371
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid?
The IUPAC name of 3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid (CID 175853084) is 3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid.
What is the SMILES notation for 3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid?
The canonical SMILES for 3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid is C=C(C(=O)NC(Cc1ccc(I)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of 3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid?
The InChIKey is RRAOOMFERNLAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO3/c1-12(14-5-3-2-4-6-14)17(21)20-16(18(22)23)11-13-7-9-15(19)10-8-13/h2-10,16H,1,11H2,(H,20,21)(H,22,23).
What are the key properties of 3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid?
3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid has a molecular weight of 421.23 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid is sourced from PubChem (CID 175853084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).