3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid

C11H13IN2O3 — CID 571893

IUPAC3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid
SMILESCC(=O)Nc1ccc(CC(N)C(=O)O)cc1I
InChIInChI=1S/C11H13IN2O3/c1-6(15)14-10-3-2-7(4-8(10)12)5-9(13)11(16)17/h2-4,9H,5,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyQAJQMYLSOQOZMW-UHFFFAOYSA-N
MW348.14 g/mol
LogP1.20
Rot. Bonds4

About 3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid

3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid (PubChem CID 571893) has the molecular formula C11H13IN2O3 and a molecular weight of 348.14 g/mol. Its IUPAC name is 3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid.

Molecular Properties

Compound Name3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid
PubChem CID571893
Molecular FormulaC11H13IN2O3
Molecular Weight348.14 g/mol
Exact Mass348.00
IUPAC Name3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid
SMILESCC(=O)Nc1ccc(CC(N)C(=O)O)cc1I
InChIInChI=1S/C11H13IN2O3/c1-6(15)14-10-3-2-7(4-8(10)12)5-9(13)11(16)17/h2-4,9H,5,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyQAJQMYLSOQOZMW-UHFFFAOYSA-N
XLogP1.20
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate
CID 102445950
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid
CID 55297813
(2S)-2-amino-3-[3-(fluoromethyl)-4-methylphenyl]propanoic acid
CID 144937817
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoic acid
CID 67894139
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid?
The IUPAC name of 3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid (CID 571893) is 3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid.
What is the SMILES notation for 3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid?
The canonical SMILES for 3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid is CC(=O)Nc1ccc(CC(N)C(=O)O)cc1I.
What is the InChIKey of 3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid?
The InChIKey is QAJQMYLSOQOZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O3/c1-6(15)14-10-3-2-7(4-8(10)12)5-9(13)11(16)17/h2-4,9H,5,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid?
3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid has a molecular weight of 348.14 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid is sourced from PubChem (CID 571893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).