2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate)

C45H68N8O9 — CID 157251045

IUPAC2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate)
SMILESCC[C@H](NC)C(=O)OC.CN[C@@H](Cc1ccc(C)cn1)C(=O)OC.CN[C@@H](Cc1ccc(C)cn1)C(=O)OC.CN[C@@H](Cc1ccc(O)cn1)C(=O)OC.Cc1ccc(C)nc1
InChIInChI=1S/2C11H16N2O2.C10H14N2O3.C7H9N.C6H13NO2/c2*1-8-4-5-9(13-7-8)6-10(12-2)11(14)15-3;1-11-9(10(14)15-2)5-7-3-4-8(13)6-12-7;1-6-3-4-7(2)8-5-6;1-4-5(7-2)6(8)9-3/h2*4-5,7,10,12H,6H2,1-3H3;3-4,6,9,11,13H,5H2,1-2H3;3-5H,1-2H3;5,7H,4H2,1-3H3/t2*10-;9-;;5-/m000.0/s1
InChIKeyAWISEXOERHLIRI-YVZWXLDHSA-N
MW865.09 g/mol
LogP3.33
Rot. Bonds15

About 2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate)

2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate) (PubChem CID 157251045) has the molecular formula C45H68N8O9 and a molecular weight of 865.09 g/mol. Its IUPAC name is 2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate).

Molecular Properties

Compound Name2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate)
PubChem CID157251045
Molecular FormulaC45H68N8O9
Molecular Weight865.09 g/mol
Exact Mass864.51
IUPAC Name2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate)
SMILESCC[C@H](NC)C(=O)OC.CN[C@@H](Cc1ccc(C)cn1)C(=O)OC.CN[C@@H](Cc1ccc(C)cn1)C(=O)OC.CN[C@@H](Cc1ccc(O)cn1)C(=O)OC.Cc1ccc(C)nc1
InChIInChI=1S/2C11H16N2O2.C10H14N2O3.C7H9N.C6H13NO2/c2*1-8-4-5-9(13-7-8)6-10(12-2)11(14)15-3;1-11-9(10(14)15-2)5-7-3-4-8(13)6-12-7;1-6-3-4-7(2)8-5-6;1-4-5(7-2)6(8)9-3/h2*4-5,7,10,12H,6H2,1-3H3;3-4,6,9,11,13H,5H2,1-2H3;3-5H,1-2H3;5,7H,4H2,1-3H3/t2*10-;9-;;5-/m000.0/s1
InChIKeyAWISEXOERHLIRI-YVZWXLDHSA-N
XLogP3.33
TPSA225.11 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.09
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate)?
The IUPAC name of 2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate) (CID 157251045) is 2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate).
What is the SMILES notation for 2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate)?
The canonical SMILES for 2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate) is CC[C@H](NC)C(=O)OC.CN[C@@H](Cc1ccc(C)cn1)C(=O)OC.CN[C@@H](Cc1ccc(C)cn1)C(=O)OC.CN[C@@H](Cc1ccc(O)cn1)C(=O)OC.Cc1ccc(C)nc1.
What is the InChIKey of 2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate)?
The InChIKey is AWISEXOERHLIRI-YVZWXLDHSA-N. The full InChI is InChI=1S/2C11H16N2O2.C10H14N2O3.C7H9N.C6H13NO2/c2*1-8-4-5-9(13-7-8)6-10(12-2)11(14)15-3;1-11-9(10(14)15-2)5-7-3-4-8(13)6-12-7;1-6-3-4-7(2)8-5-6;1-4-5(7-2)6(8)9-3/h2*4-5,7,10,12H,6H2,1-3H3;3-4,6,9,11,13H,5H2,1-2H3;3-5H,1-2H3;5,7H,4H2,1-3H3/t2*10-;9-;;5-/m000.0/s1.
What are the key properties of 2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate)?
2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate) has a molecular weight of 865.09 g/mol, XLogP of 3.33, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylpyridine;methyl (2S)-3-(5-hydroxy-2-pyridinyl)-2-(methylamino)propanoate;methyl (2S)-2-(methylamino)butanoate;bis(methyl (2S)-2-(methylamino)-3-(5-methyl-2-pyridinyl)propanoate) is sourced from PubChem (CID 157251045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).