(2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid

C29H32N2O8 — CID 59634116

About (2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid

(2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid (PubChem CID 59634116) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is (2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid
• PubChem CID: 59634116
• Molecular Formula: C29H32N2O8
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: (2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid
• SMILES: CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OC[C@H](O)[C@@H](O)C(=O)O)ccn4)C3)cc2OC)cc1
• InChI: InChI=1S/C29H32N2O8/c1-3-18-4-6-19(7-5-18)16-39-25-9-8-20(12-26(25)37-2)21-14-31(15-21)28(34)23-13-22(10-11-30-23)38-17-24(32)27(33)29(35)36/h4-13,21,24,27,32-33H,3,14-17H2,1-2H3,(H,35,36)/t24-,27+/m0/s1
• InChIKey: LJOIZNOZTBUBTI-RPLLCQBOSA-N
• XLogP: 2.66
• TPSA: 138.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid?

The IUPAC name of (2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid (CID 59634116) is (2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid.

What is the SMILES notation for (2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid?

The canonical SMILES for (2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid is CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OC[C@H](O)[C@@H](O)C(=O)O)ccn4)C3)cc2OC)cc1.

What is the InChIKey of (2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid?

The InChIKey is LJOIZNOZTBUBTI-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-3-18-4-6-19(7-5-18)16-39-25-9-8-20(12-26(25)37-2)21-14-31(15-21)28(34)23-13-22(10-11-30-23)38-17-24(32)27(33)29(35)36/h4-13,21,24,27,32-33H,3,14-17H2,1-2H3,(H,35,36)/t24-,27+/m0/s1.

What are the key properties of (2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid?

(2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid has a molecular weight of 536.58 g/mol, XLogP of 2.66, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-4-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,3-dihydroxybutanoic acid is sourced from PubChem (CID 59634116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).