2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid

C11H12N2O3 — CID 117313878

IUPAC2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid
SMILESCc1cc(CC(N)C(=O)O)cc(C#N)c1O
InChIInChI=1S/C11H12N2O3/c1-6-2-7(4-9(13)11(15)16)3-8(5-12)10(6)14/h2-3,9,14H,4,13H2,1H3,(H,15,16)
InChIKeyBZMXHDCUUOWQKM-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.53
Rot. Bonds3

About 2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid

2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid (PubChem CID 117313878) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid
PubChem CID117313878
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid
SMILESCc1cc(CC(N)C(=O)O)cc(C#N)c1O
InChIInChI=1S/C11H12N2O3/c1-6-2-7(4-9(13)11(15)16)3-8(5-12)10(6)14/h2-3,9,14H,4,13H2,1H3,(H,15,16)
InChIKeyBZMXHDCUUOWQKM-UHFFFAOYSA-N
XLogP0.53
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143644599
2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143507424
ethyl 2-(3-cyano-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117341793
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
CID 57367824
5-[(1-aminocyclopropyl)methyl]-2-hydroxy-3-methylbenzonitrile
CID 117290928
2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride
CID 129164688
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]propanoic acid
CID 143752223
2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid
CID 68585692
2-amino-3-(3-ethyl-5-hydroxyphenyl)propanoic acid
CID 117298569

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid (CID 117313878) is 2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid is Cc1cc(CC(N)C(=O)O)cc(C#N)c1O.
What is the InChIKey of 2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid?
The InChIKey is BZMXHDCUUOWQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-6-2-7(4-9(13)11(15)16)3-8(5-12)10(6)14/h2-3,9,14H,4,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid?
2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid has a molecular weight of 220.23 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid is sourced from PubChem (CID 117313878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).