(3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid

C9H9FINO2 — CID 131224032

IUPAC(3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(F)c(I)c1
InChIInChI=1S/C9H9FINO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKeyJLEHRUQAHALNAL-QMMMGPOBSA-N
MW309.08 g/mol
LogP1.90
Rot. Bonds3

About (3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid

(3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid (PubChem CID 131224032) has the molecular formula C9H9FINO2 and a molecular weight of 309.08 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid
PubChem CID131224032
Molecular FormulaC9H9FINO2
Molecular Weight309.08 g/mol
Exact Mass308.97
IUPAC Name(3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(F)c(I)c1
InChIInChI=1S/C9H9FINO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKeyJLEHRUQAHALNAL-QMMMGPOBSA-N
XLogP1.90
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.08
LogP ≤ 51.90
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

(3S)-3-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 131052105
3-amino-3-(3-ethyl-4-fluorophenyl)propanoic acid
CID 117301399
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
(3S)-3-amino-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 135365867
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031
3-amino-3-(3-amino-4-bromophenyl)propanoic acid
CID 117115837
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid (CID 131224032) is (3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid is N[C@@H](CC(=O)O)c1ccc(F)c(I)c1.
What is the InChIKey of (3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid?
The InChIKey is JLEHRUQAHALNAL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9FINO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid?
(3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid has a molecular weight of 309.08 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid is sourced from PubChem (CID 131224032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).