2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid

C25H23ClN2O6 — CID 71075089

IUPAC2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid
SMILESCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(-c2ccccc2C(=O)O)ccn1
InChIInChI=1S/C25H23ClN2O6/c1-2-34-25(33)22(29)20(14-16-7-3-6-10-19(16)26)28-23(30)21-13-15(11-12-27-21)17-8-4-5-9-18(17)24(31)32/h3-13,20,22,29H,2,14H2,1H3,(H,28,30)(H,31,32)/t20-,22-/m1/s1
InChIKeyARTZKRBTXIKUNH-IFMALSPDSA-N
MW482.92 g/mol
LogP3.37
Rot. Bonds9

About 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid

2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid (PubChem CID 71075089) has the molecular formula C25H23ClN2O6 and a molecular weight of 482.92 g/mol. Its IUPAC name is 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid
PubChem CID71075089
Molecular FormulaC25H23ClN2O6
Molecular Weight482.92 g/mol
Exact Mass482.12
IUPAC Name2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid
SMILESCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(-c2ccccc2C(=O)O)ccn1
InChIInChI=1S/C25H23ClN2O6/c1-2-34-25(33)22(29)20(14-16-7-3-6-10-19(16)26)28-23(30)21-13-15(11-12-27-21)17-8-4-5-9-18(17)24(31)32/h3-13,20,22,29H,2,14H2,1H3,(H,28,30)(H,31,32)/t20-,22-/m1/s1
InChIKeyARTZKRBTXIKUNH-IFMALSPDSA-N
XLogP3.37
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid?
The IUPAC name of 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid (CID 71075089) is 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid?
The canonical SMILES for 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid is CCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(-c2ccccc2C(=O)O)ccn1.
What is the InChIKey of 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid?
The InChIKey is ARTZKRBTXIKUNH-IFMALSPDSA-N. The full InChI is InChI=1S/C25H23ClN2O6/c1-2-34-25(33)22(29)20(14-16-7-3-6-10-19(16)26)28-23(30)21-13-15(11-12-27-21)17-8-4-5-9-18(17)24(31)32/h3-13,20,22,29H,2,14H2,1H3,(H,28,30)(H,31,32)/t20-,22-/m1/s1.
What are the key properties of 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid?
2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid has a molecular weight of 482.92 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid is sourced from PubChem (CID 71075089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).