methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate

C15H16N2O2 — CID 66719580

IUPACmethyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C15H16N2O2/c1-19-15(18)14(16)10-11-2-4-12(5-3-11)13-6-8-17-9-7-13/h2-9,14H,10,16H2,1H3/t14-/m0/s1
InChIKeyKUYHWWRTSRRQBZ-AWEZNQCLSA-N
MW256.31 g/mol
LogP1.79
Rot. Bonds4

About methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate

methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate (PubChem CID 66719580) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
PubChem CID66719580
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Namemethyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C15H16N2O2/c1-19-15(18)14(16)10-11-2-4-12(5-3-11)13-6-8-17-9-7-13/h2-9,14H,10,16H2,1H3/t14-/m0/s1
InChIKeyKUYHWWRTSRRQBZ-AWEZNQCLSA-N
XLogP1.79
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate
CID 66719274
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate
CID 66719443
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
CID 170884102
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride
CID 66719717

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate (CID 66719580) is methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc(-c2ccncc2)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate?
The InChIKey is KUYHWWRTSRRQBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-19-15(18)14(16)10-11-2-4-12(5-3-11)13-6-8-17-9-7-13/h2-9,14H,10,16H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate?
methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate has a molecular weight of 256.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate is sourced from PubChem (CID 66719580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).