2-acetamido-3-(2-iodophenyl)propanoic acid

C11H12INO3 — CID 90399104

IUPAC2-acetamido-3-(2-iodophenyl)propanoic acid
SMILESCC(=O)NC(Cc1ccccc1I)C(=O)O
InChIInChI=1S/C11H12INO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyLPJCYUPACHLFGK-UHFFFAOYSA-N
MW333.13 g/mol
LogP1.42
Rot. Bonds4

About 2-acetamido-3-(2-iodophenyl)propanoic acid

2-acetamido-3-(2-iodophenyl)propanoic acid (PubChem CID 90399104) has the molecular formula C11H12INO3 and a molecular weight of 333.13 g/mol. Its IUPAC name is 2-acetamido-3-(2-iodophenyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-iodophenyl)propanoic acid
PubChem CID90399104
Molecular FormulaC11H12INO3
Molecular Weight333.13 g/mol
Exact Mass332.99
IUPAC Name2-acetamido-3-(2-iodophenyl)propanoic acid
SMILESCC(=O)NC(Cc1ccccc1I)C(=O)O
InChIInChI=1S/C11H12INO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyLPJCYUPACHLFGK-UHFFFAOYSA-N
XLogP1.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 51.42
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

(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
(2S)-2-acetamido-3-(7-iodo-1H-indol-3-yl)propanoic acid
CID 11574284
2-acetamido-3-[2-(ethylamino)phenyl]propanoic acid
CID 22603328
2-acetamido-3-(2-cyclopropylphenyl)propanoic acid
CID 79976736
3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid
CID 154409131
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-acetamido-3-(2-iodophenoxy)propanoic acid
CID 65443376
2-acetamido-3-(2-butoxyphenyl)propanoic acid
CID 54846912
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
3-(2-iodophenyl)-2-methoxypropanoic acid
CID 70425557
2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid
CID 120516070
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-iodophenyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(2-iodophenyl)propanoic acid (CID 90399104) is 2-acetamido-3-(2-iodophenyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-iodophenyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(2-iodophenyl)propanoic acid is CC(=O)NC(Cc1ccccc1I)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-iodophenyl)propanoic acid?
The InChIKey is LPJCYUPACHLFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(2-iodophenyl)propanoic acid?
2-acetamido-3-(2-iodophenyl)propanoic acid has a molecular weight of 333.13 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-iodophenyl)propanoic acid is sourced from PubChem (CID 90399104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).