methyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate

C16H19N3O3 — CID 25343339

IUPACmethyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate
SMILESCOC(=O)[C@@H](CNCc1ccccn1)[C@H](O)c1ccncc1
InChIInChI=1S/C16H19N3O3/c1-22-16(21)14(15(20)12-5-8-17-9-6-12)11-18-10-13-4-2-3-7-19-13/h2-9,14-15,18,20H,10-11H2,1H3/t14-,15+/m0/s1
InChIKeyPIHBIQNNBYFXDJ-LSDHHAIUSA-N
MW301.35 g/mol
LogP1.09
Rot. Bonds7

About methyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate

methyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate (PubChem CID 25343339) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate
PubChem CID25343339
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namemethyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate
SMILESCOC(=O)[C@@H](CNCc1ccccn1)[C@H](O)c1ccncc1
InChIInChI=1S/C16H19N3O3/c1-22-16(21)14(15(20)12-5-8-17-9-6-12)11-18-10-13-4-2-3-7-19-13/h2-9,14-15,18,20H,10-11H2,1H3/t14-,15+/m0/s1
InChIKeyPIHBIQNNBYFXDJ-LSDHHAIUSA-N
XLogP1.09
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 43398410
methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate
CID 10086111
methyl (2S,3S)-2-(benzimidazol-1-ylmethyl)-3-hydroxy-3-pyridin-4-ylpropanoate
CID 25343352
methyl 2-phenyl-2-(pyridin-2-ylmethylamino)acetate
CID 60647783
benzyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 106483896
1-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)ethanol
CID 78954160
4-methyl-5-(pyridin-2-ylmethylamino)pentan-2-ol
CID 115644639
2-methyl-N-(pyridin-2-ylmethyl)propan-1-amine;hydrochloride
CID 17332283
1-(4-methoxyphenoxy)-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60633719
methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate
CID 93105864
(2R,3R,4R,5S)-6-(pyridin-2-ylmethylamino)hexane-1,2,3,4,5-pentol
CID 22797314
3-methyl-2-phenyl-N-(pyridin-2-ylmethyl)butan-1-amine
CID 103614627

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate (CID 25343339) is methyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate is COC(=O)[C@@H](CNCc1ccccn1)[C@H](O)c1ccncc1.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate?
The InChIKey is PIHBIQNNBYFXDJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-22-16(21)14(15(20)12-5-8-17-9-6-12)11-18-10-13-4-2-3-7-19-13/h2-9,14-15,18,20H,10-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate?
methyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate has a molecular weight of 301.35 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-3-pyridin-4-yl-2-[(pyridin-2-ylmethylamino)methyl]propanoate is sourced from PubChem (CID 25343339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).