methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate

C16H18N2O3 — CID 66719274

IUPACmethyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2ccnc(CO)c2)cc1
InChIInChI=1S/C16H18N2O3/c1-21-16(20)15(17)8-11-2-4-12(5-3-11)13-6-7-18-14(9-13)10-19/h2-7,9,15,19H,8,10,17H2,1H3/t15-/m0/s1
InChIKeyFNBQQMPLCBLQKC-HNNXBMFYSA-N
MW286.33 g/mol
LogP1.28
Rot. Bonds5

About methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate

methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate (PubChem CID 66719274) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate
PubChem CID66719274
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2ccnc(CO)c2)cc1
InChIInChI=1S/C16H18N2O3/c1-21-16(20)15(17)8-11-2-4-12(5-3-11)13-6-7-18-14(9-13)10-19/h2-7,9,15,19H,8,10,17H2,1H3/t15-/m0/s1
InChIKeyFNBQQMPLCBLQKC-HNNXBMFYSA-N
XLogP1.28
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
CID 170884102
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate
CID 66719443
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
methyl (2S)-2-amino-3-(4-methyl-2-pyridinyl)propanoate
CID 155904663
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate
CID 66719230
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride
CID 174643008
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate (CID 66719274) is methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(-c2ccnc(CO)c2)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate?
The InChIKey is FNBQQMPLCBLQKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-16(20)15(17)8-11-2-4-12(5-3-11)13-6-7-18-14(9-13)10-19/h2-7,9,15,19H,8,10,17H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate?
methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate has a molecular weight of 286.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate is sourced from PubChem (CID 66719274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).