(2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid

C21H18I2N2O5 — CID 73354301

About (2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid

(2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid (PubChem CID 73354301) has the molecular formula C21H18I2N2O5 and a molecular weight of 632.19 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid
• PubChem CID: 73354301
• Molecular Formula: C21H18I2N2O5
• Molecular Weight: 632.19 g/mol
• Exact Mass: 631.93
• IUPAC Name: (2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid
• SMILES: N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(Cc3cc[nH]c(=O)c3)c2)c(I)c1)C(=O)O
• InChI: InChI=1S/C21H18I2N2O5/c22-15-6-12(8-17(24)21(28)29)7-16(23)20(15)30-14-1-2-18(26)13(10-14)5-11-3-4-25-19(27)9-11/h1-4,6-7,9-10,17,26H,5,8,24H2,(H,25,27)(H,28,29)/t17-/m0/s1
• InChIKey: NWJUCIQBNSCSTH-KRWDZBQOSA-N
• XLogP: 3.63
• TPSA: 125.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.19
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid (CID 73354301) is (2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid is N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(Cc3cc[nH]c(=O)c3)c2)c(I)c1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid?

The InChIKey is NWJUCIQBNSCSTH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18I2N2O5/c22-15-6-12(8-17(24)21(28)29)7-16(23)20(15)30-14-1-2-18(26)13(10-14)5-11-3-4-25-19(27)9-11/h1-4,6-7,9-10,17,26H,5,8,24H2,(H,25,27)(H,28,29)/t17-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid?

(2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid has a molecular weight of 632.19 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 73354301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).