methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate

C15H16N2O3 — CID 66719230

IUPACmethyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2cc[nH]c(=O)c2)cc1
InChIInChI=1S/C15H16N2O3/c1-20-15(19)13(16)8-10-2-4-11(5-3-10)12-6-7-17-14(18)9-12/h2-7,9,13H,8,16H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyMOKKLEMTSHOZRY-ZDUSSCGKSA-N
MW272.30 g/mol
LogP1.08
Rot. Bonds4

About methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate

methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate (PubChem CID 66719230) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate
PubChem CID66719230
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namemethyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2cc[nH]c(=O)c2)cc1
InChIInChI=1S/C15H16N2O3/c1-20-15(19)13(16)8-10-2-4-11(5-3-10)12-6-7-17-14(18)9-12/h2-7,9,13H,8,16H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyMOKKLEMTSHOZRY-ZDUSSCGKSA-N
XLogP1.08
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate (CID 66719230) is methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(-c2cc[nH]c(=O)c2)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate?
The InChIKey is MOKKLEMTSHOZRY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-20-15(19)13(16)8-10-2-4-11(5-3-10)12-6-7-17-14(18)9-12/h2-7,9,13H,8,16H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate has a molecular weight of 272.30 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate is sourced from PubChem (CID 66719230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).