(2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid

C13H18INO2 — CID 100552636

IUPAC(2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid
SMILESCCN(CC)[C@H](Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H18INO2/c1-3-15(4-2)12(13(16)17)9-10-5-7-11(14)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyLBFSAIRZUOWFMY-GFCCVEGCSA-N
MW347.20 g/mol
LogP2.63
Rot. Bonds6

About (2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid

(2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid (PubChem CID 100552636) has the molecular formula C13H18INO2 and a molecular weight of 347.20 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid
PubChem CID100552636
Molecular FormulaC13H18INO2
Molecular Weight347.20 g/mol
Exact Mass347.04
IUPAC Name(2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid
SMILESCCN(CC)[C@H](Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H18INO2/c1-3-15(4-2)12(13(16)17)9-10-5-7-11(14)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyLBFSAIRZUOWFMY-GFCCVEGCSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)-3-(4-ethylphenyl)propanoic acid
CID 83969905
(2R)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822956
(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822955
(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896
(2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid
CID 100553369
2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid
CID 83969909
3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22327028
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
CID 125045134
2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
CID 83969897
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
(2R)-2-(diethylamino)-3-(2-methylphenyl)propanoic acid
CID 98822926
2-(diethylamino)-4-methyl-1-phenylpentan-3-one;ethane
CID 145053921

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid?
The IUPAC name of (2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid (CID 100552636) is (2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for (2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid is CCN(CC)[C@H](Cc1ccc(I)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid?
The InChIKey is LBFSAIRZUOWFMY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18INO2/c1-3-15(4-2)12(13(16)17)9-10-5-7-11(14)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid?
(2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid has a molecular weight of 347.20 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 100552636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).