(2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid

C11H11I2NO4 — CID 54553136

IUPAC(2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid
SMILESO=C(CI)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
InChIInChI=1S/C11H11I2NO4/c12-5-10(16)14-8(11(17)18)4-6-1-2-9(15)7(13)3-6/h1-3,8,15H,4-5H2,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyZLHGMGDCMSYZTR-QMMMGPOBSA-N
MW475.02 g/mol
LogP1.54
Rot. Bonds5

About (2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid

(2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid (PubChem CID 54553136) has the molecular formula C11H11I2NO4 and a molecular weight of 475.02 g/mol. Its IUPAC name is (2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid
PubChem CID54553136
Molecular FormulaC11H11I2NO4
Molecular Weight475.02 g/mol
Exact Mass474.88
IUPAC Name(2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid
SMILESO=C(CI)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
InChIInChI=1S/C11H11I2NO4/c12-5-10(16)14-8(11(17)18)4-6-1-2-9(15)7(13)3-6/h1-3,8,15H,4-5H2,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyZLHGMGDCMSYZTR-QMMMGPOBSA-N
XLogP1.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxy-3-iodophenyl)-2-(methoxycarbonylamino)propanoic acid
CID 22084039
(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
CID 59075719
benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 10461578
2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18961443
2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18628327
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
(2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 88752991
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365
[(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide
CID 10841834

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid (CID 54553136) is (2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid is O=C(CI)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid?
The InChIKey is ZLHGMGDCMSYZTR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11I2NO4/c12-5-10(16)14-8(11(17)18)4-6-1-2-9(15)7(13)3-6/h1-3,8,15H,4-5H2,(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid?
(2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid has a molecular weight of 475.02 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid is sourced from PubChem (CID 54553136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).