[3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C21H25ClN2O5 — CID 138532845

About [3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 138532845) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 138532845
• Molecular Formula: C21H25ClN2O5
• Molecular Weight: 420.89 g/mol
• Exact Mass: 420.15
• IUPAC Name: [3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)C(C)(C)c2ccc(Cl)cc2)c1O
• InChI: InChI=1S/C21H25ClN2O5/c1-12(24-19(26)17-18(25)16(28-5)10-11-23-17)20(27)29-13(2)21(3,4)14-6-8-15(22)9-7-14/h6-13,25H,1-5H3,(H,24,26)/t12-,13?/m0/s1
• InChIKey: MCIFGIPJARHDQX-UEWDXFNNSA-N
• XLogP: 3.48
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.89
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 138532845) is [3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)C(C)(C)c2ccc(Cl)cc2)c1O.

What is the InChIKey of [3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is MCIFGIPJARHDQX-UEWDXFNNSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-12(24-19(26)17-18(25)16(28-5)10-11-23-17)20(27)29-13(2)21(3,4)14-6-8-15(22)9-7-14/h6-13,25H,1-5H3,(H,24,26)/t12-,13?/m0/s1.

What are the key properties of [3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

[3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 420.89 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 138532845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).