2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid

C11H12N2O3 — CID 134656109

IUPAC2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1ccc(C(O)C(=O)O)cc1N
InChIInChI=1S/C11H12N2O3/c12-5-1-2-7-3-4-8(6-9(7)13)10(14)11(15)16/h3-4,6,10,14H,1-2,13H2,(H,15,16)
InChIKeyBQVXJGNTLGKUCX-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.84
Rot. Bonds4

About 2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid

2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656109) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656109
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1ccc(C(O)C(=O)O)cc1N
InChIInChI=1S/C11H12N2O3/c12-5-1-2-7-3-4-8(6-9(7)13)10(14)11(15)16/h3-4,6,10,14H,1-2,13H2,(H,15,16)
InChIKeyBQVXJGNTLGKUCX-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-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657237
2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 135741022
2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656278
2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657969
2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656194
2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 119000084
2-[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740690
2-[3-(bromomethyl)-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740687
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
CID 134657277
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656260

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid (CID 134656109) is 2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid is N#CCCc1ccc(C(O)C(=O)O)cc1N.
What is the InChIKey of 2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is BQVXJGNTLGKUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-5-1-2-7-3-4-8(6-9(7)13)10(14)11(15)16/h3-4,6,10,14H,1-2,13H2,(H,15,16).
What are the key properties of 2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid?
2-[3-amino-4-(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-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).