(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate

C9H12N2O2 — CID 7135682

IUPAC(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
SMILESNc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1
InChIInChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m1/s1
InChIKeyCMUHFUGDYMFHEI-MRVPVSSYSA-N
MW180.21 g/mol
LogP-1.83
Rot. Bonds3

About (2R)-3-(4-aminophenyl)-2-azaniumylpropanoate

(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate (PubChem CID 7135682) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (2R)-3-(4-aminophenyl)-2-azaniumylpropanoate.

Molecular Properties

Compound Name(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
PubChem CID7135682
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
SMILESNc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1
InChIInChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m1/s1
InChIKeyCMUHFUGDYMFHEI-MRVPVSSYSA-N
XLogP-1.83
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2R)-3-(4-aminophenyl)-2-azaniumylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
CID 7085768
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
(2R)-2-azaniumyl-3-(4-chlorophenyl)propanoate
CID 6918890
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
CID 59658366
(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
CID 58271791
(2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate
CID 40520293
(2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate
CID 59658371
(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
CID 6946679
(2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate
CID 59620882
2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
CID 78442304

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-aminophenyl)-2-azaniumylpropanoate?
The IUPAC name of (2R)-3-(4-aminophenyl)-2-azaniumylpropanoate (CID 7135682) is (2R)-3-(4-aminophenyl)-2-azaniumylpropanoate.
What is the SMILES notation for (2R)-3-(4-aminophenyl)-2-azaniumylpropanoate?
The canonical SMILES for (2R)-3-(4-aminophenyl)-2-azaniumylpropanoate is Nc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1.
What is the InChIKey of (2R)-3-(4-aminophenyl)-2-azaniumylpropanoate?
The InChIKey is CMUHFUGDYMFHEI-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m1/s1.
What are the key properties of (2R)-3-(4-aminophenyl)-2-azaniumylpropanoate?
(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate has a molecular weight of 180.21 g/mol, XLogP of -1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-aminophenyl)-2-azaniumylpropanoate is sourced from PubChem (CID 7135682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).