(2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid

C9H8F2INO2 — CID 90411427

IUPAC(2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(F)c(I)c1F)C(=O)O
InChIInChI=1S/C9H8F2INO2/c10-5-2-1-4(7(11)8(5)12)3-6(13)9(14)15/h1-2,6H,3,13H2,(H,14,15)/t6-/m0/s1
InChIKeyPAZHUTHKWLBJTG-LURJTMIESA-N
MW327.07 g/mol
LogP1.52
Rot. Bonds3

About (2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid

(2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid (PubChem CID 90411427) has the molecular formula C9H8F2INO2 and a molecular weight of 327.07 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid
PubChem CID90411427
Molecular FormulaC9H8F2INO2
Molecular Weight327.07 g/mol
Exact Mass326.96
IUPAC Name(2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(F)c(I)c1F)C(=O)O
InChIInChI=1S/C9H8F2INO2/c10-5-2-1-4(7(11)8(5)12)3-6(13)9(14)15/h1-2,6H,3,13H2,(H,14,15)/t6-/m0/s1
InChIKeyPAZHUTHKWLBJTG-LURJTMIESA-N
XLogP1.52
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.07
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 163635916
CID 163635916
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(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
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2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
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2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
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CID 78291296
2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid
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(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
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(2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
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CID 55270399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid (CID 90411427) is (2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid is N[C@@H](Cc1ccc(F)c(I)c1F)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid?
The InChIKey is PAZHUTHKWLBJTG-LURJTMIESA-N. The full InChI is InChI=1S/C9H8F2INO2/c10-5-2-1-4(7(11)8(5)12)3-6(13)9(14)15/h1-2,6H,3,13H2,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid?
(2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid has a molecular weight of 327.07 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,4-difluoro-3-iodophenyl)propanoic acid is sourced from PubChem (CID 90411427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).