4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid

C23H21ClN2O4 — CID 58905319

About 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58905319) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 58905319
• Molecular Formula: C23H21ClN2O4
• Molecular Weight: 424.88 g/mol
• Exact Mass: 424.12
• IUPAC Name: 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
• SMILES: COc1cccc(Cc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
• InChI: InChI=1S/C23H21ClN2O4/c1-14(16-6-8-17(9-7-16)23(28)29)26-22(27)20-12-18(24)13-25-21(20)11-15-4-3-5-19(10-15)30-2/h3-10,12-14H,11H2,1-2H3,(H,26,27)(H,28,29)/t14-/m0/s1
• InChIKey: LANFZXBIIACBGO-AWEZNQCLSA-N
• XLogP: 4.52
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.88
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 58905319) is 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid is COc1cccc(Cc2ncc(Cl)cc2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1.

What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is LANFZXBIIACBGO-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-14(16-6-8-17(9-7-16)23(28)29)26-22(27)20-12-18(24)13-25-21(20)11-15-4-3-5-19(10-15)30-2/h3-10,12-14H,11H2,1-2H3,(H,26,27)(H,28,29)/t14-/m0/s1.

What are the key properties of 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 424.88 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58905319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).