(3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid

C10H9IO4 — CID 134992878

IUPAC(3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid
SMILESO=C(O)C(=O)[C@@H](I)[C@@H](O)c1ccccc1
InChIInChI=1S/C10H9IO4/c11-7(9(13)10(14)15)8(12)6-4-2-1-3-5-6/h1-5,7-8,12H,(H,14,15)/t7-,8-/m0/s1
InChIKeyAKXHLGLDIOAQIW-YUMQZZPRSA-N
MW320.08 g/mol
LogP1.18
Rot. Bonds4

About (3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid

(3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid (PubChem CID 134992878) has the molecular formula C10H9IO4 and a molecular weight of 320.08 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid
PubChem CID134992878
Molecular FormulaC10H9IO4
Molecular Weight320.08 g/mol
Exact Mass319.95
IUPAC Name(3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid
SMILESO=C(O)C(=O)[C@@H](I)[C@@H](O)c1ccccc1
InChIInChI=1S/C10H9IO4/c11-7(9(13)10(14)15)8(12)6-4-2-1-3-5-6/h1-5,7-8,12H,(H,14,15)/t7-,8-/m0/s1
InChIKeyAKXHLGLDIOAQIW-YUMQZZPRSA-N
XLogP1.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.08
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-hydroxy-2-iodo-1,3-diphenylpropan-1-one
CID 11360131
1,2-diphenylethane-1,2-diol
CID 159073808
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
2-oxo-3-phenylbutanedioic acid
CID 20555666
benzene;2-phenylethane-1,1,2-triol
CID 174439943
(2S)-2-iodo-2-phenylacetic acid
CID 142067651
2-iodo-2-methylsulfonyl-1-phenylethanol
CID 102550063
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
(1S)-1,2,2-triphenylethanol
CID 38988933
(1R,2S,3S,4S,5S,6R)-1,6-diphenylhexane-1,2,3,4,5,6-hexol
CID 134931219
1,2,3-triphenylpropane-1,3-diol
CID 59738959

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid?
The IUPAC name of (3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid (CID 134992878) is (3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid.
What is the SMILES notation for (3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid?
The canonical SMILES for (3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid is O=C(O)C(=O)[C@@H](I)[C@@H](O)c1ccccc1.
What is the InChIKey of (3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid?
The InChIKey is AKXHLGLDIOAQIW-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H9IO4/c11-7(9(13)10(14)15)8(12)6-4-2-1-3-5-6/h1-5,7-8,12H,(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid?
(3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid has a molecular weight of 320.08 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 134992878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).