methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate

C11H12N2O3 — CID 171238526

IUPACmethyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(O)c(C#N)c1
InChIInChI=1S/C11H12N2O3/c1-16-11(15)9(13)5-7-2-3-10(14)8(4-7)6-12/h2-4,9,14H,5,13H2,1H3/t9-/m0/s1
InChIKeyFKKYIPMXWOXGHP-VIFPVBQESA-N
MW220.23 g/mol
LogP0.31
Rot. Bonds3

About methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate

methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate (PubChem CID 171238526) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate
PubChem CID171238526
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(O)c(C#N)c1
InChIInChI=1S/C11H12N2O3/c1-16-11(15)9(13)5-7-2-3-10(14)8(4-7)6-12/h2-4,9,14H,5,13H2,1H3/t9-/m0/s1
InChIKeyFKKYIPMXWOXGHP-VIFPVBQESA-N
XLogP0.31
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
methyl 2-amino-3-(4-hydroxy-3-iodophenyl)propanoate;hydrochloride
CID 19873283
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66718448
methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate
CID 71750297
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate
CID 131724973
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615
methyl 2-amino-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride
CID 54768230
methyl 2-bromo-3-(3-cyano-4-fluorophenyl)propanoate
CID 62393757

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate (CID 171238526) is methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc(O)c(C#N)c1.
What is the InChIKey of methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate?
The InChIKey is FKKYIPMXWOXGHP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O3/c1-16-11(15)9(13)5-7-2-3-10(14)8(4-7)6-12/h2-4,9,14H,5,13H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate?
methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate has a molecular weight of 220.23 g/mol, XLogP of 0.31, 3 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-(3-cyano-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 171238526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).