2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid

C14H16INO3 — CID 122067423

IUPAC2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)Cc1ccc(I)cc1)C1CC1
InChIInChI=1S/C14H16INO3/c1-9(14(18)19)16(12-6-7-12)13(17)8-10-2-4-11(15)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,18,19)
InChIKeyREYNGOJMZKICOL-UHFFFAOYSA-N
MW373.19 g/mol
LogP2.30
Rot. Bonds5

About 2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid

2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid (PubChem CID 122067423) has the molecular formula C14H16INO3 and a molecular weight of 373.19 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid
PubChem CID122067423
Molecular FormulaC14H16INO3
Molecular Weight373.19 g/mol
Exact Mass373.02
IUPAC Name2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)Cc1ccc(I)cc1)C1CC1
InChIInChI=1S/C14H16INO3/c1-9(14(18)19)16(12-6-7-12)13(17)8-10-2-4-11(15)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,18,19)
InChIKeyREYNGOJMZKICOL-UHFFFAOYSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid (CID 122067423) is 2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)Cc1ccc(I)cc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid?
The InChIKey is REYNGOJMZKICOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO3/c1-9(14(18)19)16(12-6-7-12)13(17)8-10-2-4-11(15)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid?
2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid has a molecular weight of 373.19 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-(4-iodophenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 122067423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).