methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate

C11H16N2O2 — CID 93035167

IUPACmethyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate
SMILESCOC(=O)[C@@H](C)CNCc1cccnc1
InChIInChI=1S/C11H16N2O2/c1-9(11(14)15-2)6-13-8-10-4-3-5-12-7-10/h3-5,7,9,13H,6,8H2,1-2H3/t9-/m0/s1
InChIKeyQKYMYKYXZMLNEV-VIFPVBQESA-N
MW208.26 g/mol
LogP0.98
Rot. Bonds5

About methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate

methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate (PubChem CID 93035167) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate
PubChem CID93035167
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Namemethyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate
SMILESCOC(=O)[C@@H](C)CNCc1cccnc1
InChIInChI=1S/C11H16N2O2/c1-9(11(14)15-2)6-13-8-10-4-3-5-12-7-10/h3-5,7,9,13H,6,8H2,1-2H3/t9-/m0/s1
InChIKeyQKYMYKYXZMLNEV-VIFPVBQESA-N
XLogP0.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
methyl (2S)-2-(pyridin-3-ylmethylamino)propanoate
CID 43723601
methyl 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107230736
methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
CID 93035101
methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107231032
2-(4-methoxyphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine
CID 54803190
1-(pyridin-3-ylmethylamino)butan-2-ol
CID 18726795
methyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 43398410
methyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690739
3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen
CID 143466705
2-methyl-3-(pyridin-3-ylmethylamino)propanenitrile
CID 43242702
4-(ethylamino)-3-methyl-1-pyridin-3-ylbutan-2-one
CID 116565297

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate?
The IUPAC name of methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate (CID 93035167) is methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate?
The canonical SMILES for methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate is COC(=O)[C@@H](C)CNCc1cccnc1.
What is the InChIKey of methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate?
The InChIKey is QKYMYKYXZMLNEV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O2/c1-9(11(14)15-2)6-13-8-10-4-3-5-12-7-10/h3-5,7,9,13H,6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate?
methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate has a molecular weight of 208.26 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate is sourced from PubChem (CID 93035167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).