[2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C28H30N2O7 — CID 142590955

About [2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 142590955) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is [2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 142590955
• Molecular Formula: C28H30N2O7
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.21
• IUPAC Name: [2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: COc1cccc(C2(c3cccc(OC)c3)CCC2OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2O)c1
• InChI: InChI=1S/C28H30N2O7/c1-17(30-26(32)24-25(31)22(36-4)12-14-29-24)27(33)37-23-11-13-28(23,18-7-5-9-20(15-18)34-2)19-8-6-10-21(16-19)35-3/h5-10,12,14-17,23,31H,11,13H2,1-4H3,(H,30,32)/t17-,23?/m0/s1
• InChIKey: WXRXICZELZIWLF-NVHKAFQKSA-N
• XLogP: 3.62
• TPSA: 116.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 142590955) is [2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1cccc(C2(c3cccc(OC)c3)CCC2OC(=O)[C@H](C)NC(=O)c2nccc(OC)c2O)c1.

What is the InChIKey of [2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is WXRXICZELZIWLF-NVHKAFQKSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-17(30-26(32)24-25(31)22(36-4)12-14-29-24)27(33)37-23-11-13-28(23,18-7-5-9-20(15-18)34-2)19-8-6-10-21(16-19)35-3/h5-10,12,14-17,23,31H,11,13H2,1-4H3,(H,30,32)/t17-,23?/m0/s1.

What are the key properties of [2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

[2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 506.56 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 142590955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).