2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid

C12H14BrI2NO3 — CID 10152954

IUPAC2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid
SMILESNC(Cc1cc(I)c(OCCCBr)c(I)c1)C(=O)O
InChIInChI=1S/C12H14BrI2NO3/c13-2-1-3-19-11-8(14)4-7(5-9(11)15)6-10(16)12(17)18/h4-5,10H,1-3,6,16H2,(H,17,18)
InChIKeySHOCCJYETQSVSW-UHFFFAOYSA-N
MW553.96 g/mol
LogP3.01
Rot. Bonds7

About 2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid

2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid (PubChem CID 10152954) has the molecular formula C12H14BrI2NO3 and a molecular weight of 553.96 g/mol. Its IUPAC name is 2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid
PubChem CID10152954
Molecular FormulaC12H14BrI2NO3
Molecular Weight553.96 g/mol
Exact Mass552.82
IUPAC Name2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid
SMILESNC(Cc1cc(I)c(OCCCBr)c(I)c1)C(=O)O
InChIInChI=1S/C12H14BrI2NO3/c13-2-1-3-19-11-8(14)4-7(5-9(11)15)6-10(16)12(17)18/h4-5,10H,1-3,6,16H2,(H,17,18)
InChIKeySHOCCJYETQSVSW-UHFFFAOYSA-N
XLogP3.01
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.96
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid
CID 71395160
(2S)-2-amino-3-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]propanoic acid
CID 167720105
(2S)-2-amino-3-[3,5-bis(2-bromoethoxy)phenyl]propanoic acid
CID 118195792
4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate
CID 102445950
2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid
CID 22035602
CID 158501732
CID 158501732
disodium;2-amino-3-[3,5-diiodo-4-(2-methanidylpropanoyloxy)phenyl]propanoic acid;bis(sulfur trioxide)
CID 157182784
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
CID 15920313
sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate
CID 131674083
2-amino-3-(3,5-dihydroxy-4-propoxyphenyl)propanoic acid
CID 126487984
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride
CID 71310788

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid (CID 10152954) is 2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid is NC(Cc1cc(I)c(OCCCBr)c(I)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid?
The InChIKey is SHOCCJYETQSVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrI2NO3/c13-2-1-3-19-11-8(14)4-7(5-9(11)15)6-10(16)12(17)18/h4-5,10H,1-3,6,16H2,(H,17,18).
What are the key properties of 2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid?
2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid has a molecular weight of 553.96 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 10152954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).