(2S)-2-acetamido-3-(4-acetyloxy-3,5-diiodophenyl)propanoic acid

HCID 178750267CAS 153324-21-1
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Basic information

Standard SMILES
CC(=O)N[C@@H](Cc1cc(I)c(OC(C)=O)c(I)c1)C(=O)O
InChIKey
GTMFTWZGTFWOSE-NSHDSACASA-N
Molecular formula
C13H13I2NO5
Average molar mass
517.05 g/mol

Names & identifiers

Preferred name
(2S)-2-acetamido-3-(4-acetyloxy-3,5-diiodophenyl)propanoic acid
IUPAC
(2S)-2-acetamido-3-(4-acetyloxy-3,5-diiodophenyl)propanoic acid
English name
Levothyroxine Related Compound (2-Acetamido-3-(4-acetoxy-3,5-diiodophenyl)propanoic Acid)
Molecular formula
C13H13I2NO5
Molecular weight
517.06

Names & synonyms

Levothyroxine Impurity 65Levothyroxine Sodium Impurity 2Levothyroxine Related Compound 6Levothyroxine N,O-bis acetyl ImpurityL-Tyrosine, N-acetyl-3,5-diiodo-, acetate (ester) (9CI)2-Acetamido-3-(4-acetoxy-3,5-diiodophenyl)propanoic AcidLevothyroxine impurity 7/2-Acetamido-3-(4-acetoxy-3,5-diiodophenyl)propanoic AcidLevothyroxine Related Compound (2-Acetamido-3-(4-acetoxy-3,5-diiodophenyl)propanoic Acid)N,O-Diacetyl-3,5-Diiodo-L-tyrosine: (S)-2-Acetamido-3-(4-acetoxy-3,5-diiodophenyl)propanoic acid

Database identifiers

CAS
153324-21-1

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
92.7 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
6
Heavy atoms
21

Physicochemical properties

Boiling point
634.499 · 634.499±55.00 °C(Press: 760.00 Torr)(predicted)
Density
2.032 · 2.032±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
2.923 · 2.923±0.10(predicted)
Major Application
pharmaceutical small molecule

Chemistry & industry

Suppliers8 total

湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
BOC Sciences16314854226 · [email protected]

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