2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid

C11H12N2O3 — CID 119000084

IUPAC2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1ccc(N)c(C(O)C(=O)O)c1
InChIInChI=1S/C11H12N2O3/c12-5-1-2-7-3-4-9(13)8(6-7)10(14)11(15)16/h3-4,6,10,14H,1-2,13H2,(H,15,16)
InChIKeyZMPFYNYHYLFDOI-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.84
Rot. Bonds4

About 2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid

2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 119000084) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
PubChem CID119000084
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1ccc(N)c(C(O)C(=O)O)c1
InChIInChI=1S/C11H12N2O3/c12-5-1-2-7-3-4-9(13)8(6-7)10(14)11(15)16/h3-4,6,10,14H,1-2,13H2,(H,15,16)
InChIKeyZMPFYNYHYLFDOI-UHFFFAOYSA-N
XLogP0.84
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740690
2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656109
2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656194
2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740687
2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656278
4-(2-cyanoethyl)benzoic acid
CID 19879196
2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid
CID 134656532
2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657237
2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656155
2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid
CID 170837514
2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 135741022
2-(2-amino-4-iodophenyl)-2-hydroxyacetic acid
CID 119011456

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid (CID 119000084) is 2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid is N#CCCc1ccc(N)c(C(O)C(=O)O)c1.
What is the InChIKey of 2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is ZMPFYNYHYLFDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-5-1-2-7-3-4-9(13)8(6-7)10(14)11(15)16/h3-4,6,10,14H,1-2,13H2,(H,15,16).
What are the key properties of 2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 220.23 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 119000084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).