[1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C28H33N3O7 — CID 137426451

About [1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 137426451) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is [1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 137426451
• Molecular Formula: C28H33N3O7
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.23
• IUPAC Name: [1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-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(c2cccc(C)c2OC)c2cccc(N)c2OC)c1O
• InChI: InChI=1S/C28H33N3O7/c1-15-9-7-10-18(25(15)36-5)22(19-11-8-12-20(29)26(19)37-6)17(3)38-28(34)16(2)31-27(33)23-24(32)21(35-4)13-14-30-23/h7-14,16-17,22,32H,29H2,1-6H3,(H,31,33)/t16-,17?,22?/m0/s1
• InChIKey: UBXAARHIVSMCAB-YPHUNTSASA-N
• XLogP: 3.59
• TPSA: 142.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 137426451) is [1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-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(c2cccc(C)c2OC)c2cccc(N)c2OC)c1O.

What is the InChIKey of [1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is UBXAARHIVSMCAB-YPHUNTSASA-N. The full InChI is InChI=1S/C28H33N3O7/c1-15-9-7-10-18(25(15)36-5)22(19-11-8-12-20(29)26(19)37-6)17(3)38-28(34)16(2)31-27(33)23-24(32)21(35-4)13-14-30-23/h7-14,16-17,22,32H,29H2,1-6H3,(H,31,33)/t16-,17?,22?/m0/s1.

What are the key properties of [1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

[1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 523.59 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-amino-2-methoxyphenyl)-1-(2-methoxy-3-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 137426451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).