2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane

C22H31BrN2O4 — CID 145152380

IUPAC2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
SMILESCC.CCc1ccc(CC(N)C(=O)O)cc1.NC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H15NO2.C9H10BrNO2.C2H6/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14;10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-2/h3-6,10H,2,7,12H2,1H3,(H,13,14);1-4,8H,5,11H2,(H,12,13);1-2H3
InChIKeyQGMPBCXJSDBFIG-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.63
Rot. Bonds7

About 2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane

2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane (PubChem CID 145152380) has the molecular formula C22H31BrN2O4 and a molecular weight of 467.40 g/mol. Its IUPAC name is 2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane.

Molecular Properties

Compound Name2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
PubChem CID145152380
Molecular FormulaC22H31BrN2O4
Molecular Weight467.40 g/mol
Exact Mass466.15
IUPAC Name2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
SMILESCC.CCc1ccc(CC(N)C(=O)O)cc1.NC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H15NO2.C9H10BrNO2.C2H6/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14;10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-2/h3-6,10H,2,7,12H2,1H3,(H,13,14);1-4,8H,5,11H2,(H,12,13);1-2H3
InChIKeyQGMPBCXJSDBFIG-UHFFFAOYSA-N
XLogP3.63
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane 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-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-1-(4-bromophenyl)pentan-3-one
CID 77428237
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
(2R)-2-amino-3-(4-bromophenyl)propanoyl iodide
CID 90069243
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
(2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid
CID 57148038
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane?
The IUPAC name of 2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane (CID 145152380) is 2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane.
What is the SMILES notation for 2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane?
The canonical SMILES for 2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane is CC.CCc1ccc(CC(N)C(=O)O)cc1.NC(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane?
The InChIKey is QGMPBCXJSDBFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C9H10BrNO2.C2H6/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14;10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-2/h3-6,10H,2,7,12H2,1H3,(H,13,14);1-4,8H,5,11H2,(H,12,13);1-2H3.
What are the key properties of 2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane?
2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane has a molecular weight of 467.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane is sourced from PubChem (CID 145152380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).