methyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate

C16H18N2O2 — CID 125466960

IUPACmethyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc(Nc2ccccn2)c(C)c1
InChIInChI=1S/C16H18N2O2/c1-11-10-13(12(2)16(19)20-3)7-8-14(11)18-15-6-4-5-9-17-15/h4-10,12H,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyZJJRGXOIAAJRBA-LBPRGKRZSA-N
MW270.33 g/mol
LogP3.41
Rot. Bonds4

About methyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate

methyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate (PubChem CID 125466960) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate
PubChem CID125466960
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namemethyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc(Nc2ccccn2)c(C)c1
InChIInChI=1S/C16H18N2O2/c1-11-10-13(12(2)16(19)20-3)7-8-14(11)18-15-6-4-5-9-17-15/h4-10,12H,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyZJJRGXOIAAJRBA-LBPRGKRZSA-N
XLogP3.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(pyridin-2-ylamino)phenyl]propanoate
CID 13054234
2-[3-(pyridin-2-ylamino)phenyl]propanamide
CID 67198973
methyl (2R)-2-[4-[(4-methyl-2-pyridinyl)amino]phenyl]propanoate
CID 125466947
(2R)-2-[3-(pyridin-2-ylamino)phenyl]propanoic acid
CID 92845475
methyl (2S)-2-phenyl-2-(pyridin-2-ylamino)acetate
CID 102268915
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
methyl 3-hydroxy-2-(pyridin-2-ylamino)propanoate
CID 62005676
methyl 2-(3,4-diphenylphenyl)propanoate
CID 139706154
phenyl (2R)-2-(3,4-dimethylphenyl)propanoate
CID 141470934
methyl 2-carbamoyl-6-(pyridin-2-ylamino)benzoate
CID 22076450
methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate
CID 138393821
methyl 2-hydroxy-3-(pyridin-2-ylamino)benzoate
CID 70821740

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate (CID 125466960) is methyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate is COC(=O)[C@@H](C)c1ccc(Nc2ccccn2)c(C)c1.
What is the InChIKey of methyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate?
The InChIKey is ZJJRGXOIAAJRBA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-10-13(12(2)16(19)20-3)7-8-14(11)18-15-6-4-5-9-17-15/h4-10,12H,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate?
methyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate has a molecular weight of 270.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-methyl-4-(pyridin-2-ylamino)phenyl]propanoate is sourced from PubChem (CID 125466960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).