2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

C20H20I2N2O5 — CID 91240088

IUPAC2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(I)c(O)c(I)c1)N(C(=O)c1ccccc1)N1CCOCC1
InChIInChI=1S/C20H20I2N2O5/c21-15-10-13(11-16(22)18(15)25)12-17(20(27)28)24(23-6-8-29-9-7-23)19(26)14-4-2-1-3-5-14/h1-5,10-11,17,25H,6-9,12H2,(H,27,28)
InChIKeyXRHFHFDXLTYUMZ-UHFFFAOYSA-N
MW622.20 g/mol
LogP2.99
Rot. Bonds6

About 2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid (PubChem CID 91240088) has the molecular formula C20H20I2N2O5 and a molecular weight of 622.20 g/mol. Its IUPAC name is 2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid.

Molecular Properties

Compound Name2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
PubChem CID91240088
Molecular FormulaC20H20I2N2O5
Molecular Weight622.20 g/mol
Exact Mass621.95
IUPAC Name2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(I)c(O)c(I)c1)N(C(=O)c1ccccc1)N1CCOCC1
InChIInChI=1S/C20H20I2N2O5/c21-15-10-13(11-16(22)18(15)25)12-17(20(27)28)24(23-6-8-29-9-7-23)19(26)14-4-2-1-3-5-14/h1-5,10-11,17,25H,6-9,12H2,(H,27,28)
InChIKeyXRHFHFDXLTYUMZ-UHFFFAOYSA-N
XLogP2.99
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.20
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
The IUPAC name of 2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid (CID 91240088) is 2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid.
What is the SMILES notation for 2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
The canonical SMILES for 2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid is O=C(O)C(Cc1cc(I)c(O)c(I)c1)N(C(=O)c1ccccc1)N1CCOCC1.
What is the InChIKey of 2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
The InChIKey is XRHFHFDXLTYUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20I2N2O5/c21-15-10-13(11-16(22)18(15)25)12-17(20(27)28)24(23-6-8-29-9-7-23)19(26)14-4-2-1-3-5-14/h1-5,10-11,17,25H,6-9,12H2,(H,27,28).
What are the key properties of 2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid has a molecular weight of 622.20 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzoyl(morpholin-4-yl)amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid is sourced from PubChem (CID 91240088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).