(2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid

C22H22I2N2O8 — CID 10652269

IUPAC(2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1cc(I)c(O)c(-c2cc(C[C@H](NC(C)=O)C(=O)O)cc(I)c2O)c1)C(=O)O
InChIInChI=1S/C22H22I2N2O8/c1-9(27)25-17(21(31)32)7-11-3-13(19(29)15(23)5-11)14-4-12(6-16(24)20(14)30)8-18(22(33)34)26-10(2)28/h3-6,17-18,29-30H,7-8H2,1-2H3,(H,25,27)(H,26,28)(H,31,32)(H,33,34)/t17-,18-/m0/s1
InChIKeyACNQHOMNTDJALU-ROUUACIJSA-N
MW696.23 g/mol
LogP2.24
Rot. Bonds9

About (2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid

(2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid (PubChem CID 10652269) has the molecular formula C22H22I2N2O8 and a molecular weight of 696.23 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid
PubChem CID10652269
Molecular FormulaC22H22I2N2O8
Molecular Weight696.23 g/mol
Exact Mass695.95
IUPAC Name(2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1cc(I)c(O)c(-c2cc(C[C@H](NC(C)=O)C(=O)O)cc(I)c2O)c1)C(=O)O
InChIInChI=1S/C22H22I2N2O8/c1-9(27)25-17(21(31)32)7-11-3-13(19(29)15(23)5-11)14-4-12(6-16(24)20(14)30)8-18(22(33)34)26-10(2)28/h3-6,17-18,29-30H,7-8H2,1-2H3,(H,25,27)(H,26,28)(H,31,32)(H,33,34)/t17-,18-/m0/s1
InChIKeyACNQHOMNTDJALU-ROUUACIJSA-N
XLogP2.24
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.23
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18628327
(2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid
CID 71395370
(2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 141011722
(2R)-2-(furan-2-carbonylamino)-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 99067980
methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11115646
(2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 54024134
2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 118963263
(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid
CID 10578530
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 12831640
2-acetamido-3-(2-iodophenyl)propanoic acid
CID 90399104

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid (CID 10652269) is (2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid is CC(=O)N[C@@H](Cc1cc(I)c(O)c(-c2cc(C[C@H](NC(C)=O)C(=O)O)cc(I)c2O)c1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid?
The InChIKey is ACNQHOMNTDJALU-ROUUACIJSA-N. The full InChI is InChI=1S/C22H22I2N2O8/c1-9(27)25-17(21(31)32)7-11-3-13(19(29)15(23)5-11)14-4-12(6-16(24)20(14)30)8-18(22(33)34)26-10(2)28/h3-6,17-18,29-30H,7-8H2,1-2H3,(H,25,27)(H,26,28)(H,31,32)(H,33,34)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid?
(2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid has a molecular weight of 696.23 g/mol, XLogP of 2.24, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid is sourced from PubChem (CID 10652269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).