3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid

C12H18N2O2 — CID 116946846

IUPAC3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid
SMILESCCc1ccc(C(N)C(NC)C(=O)O)cc1
InChIInChI=1S/C12H18N2O2/c1-3-8-4-6-9(7-5-8)10(13)11(14-2)12(15)16/h4-7,10-11,14H,3,13H2,1-2H3,(H,15,16)
InChIKeyLFAJQSWGNDFUAP-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.92
Rot. Bonds5

About 3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid

3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid (PubChem CID 116946846) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid
PubChem CID116946846
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid
SMILESCCc1ccc(C(N)C(NC)C(=O)O)cc1
InChIInChI=1S/C12H18N2O2/c1-3-8-4-6-9(7-5-8)10(13)11(14-2)12(15)16/h4-7,10-11,14H,3,13H2,1-2H3,(H,15,16)
InChIKeyLFAJQSWGNDFUAP-UHFFFAOYSA-N
XLogP0.92
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid 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

3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid
CID 116946848
methyl 2-[amino-(4-ethylphenyl)methyl]butanoate
CID 116945955
(1R,2R)-1-amino-1-(4-ethylphenyl)propan-2-ol
CID 93284110
(1S,2R)-1-amino-1-(4-ethylphenyl)propan-2-ol;hydrochloride
CID 171270161
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-(4-ethylphenyl)sulfonyl-2-(methylamino)acetic acid
CID 117037888
4-(4-ethylphenyl)-4-(methylamino)butanoic acid
CID 112517844
1-(4-ethylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948027
3-amino-N-(4-ethylphenyl)-2-methyl-3-phenylpropanamide
CID 80546370
2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid
CID 117034707
2-(4-ethylphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754325
ethyl (2R)-2-amino-2-(4-ethylphenyl)acetate
CID 93034516

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid?
The IUPAC name of 3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid (CID 116946846) is 3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid is CCc1ccc(C(N)C(NC)C(=O)O)cc1.
What is the InChIKey of 3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid?
The InChIKey is LFAJQSWGNDFUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-8-4-6-9(7-5-8)10(13)11(14-2)12(15)16/h4-7,10-11,14H,3,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid?
3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid has a molecular weight of 222.29 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 116946846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).