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

C12H18N2O3 — CID 116957355

IUPAC2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid
SMILESCCOc1ccc(C(NC)C(N)C(=O)O)cc1
InChIInChI=1S/C12H18N2O3/c1-3-17-9-6-4-8(5-7-9)11(14-2)10(13)12(15)16/h4-7,10-11,14H,3,13H2,1-2H3,(H,15,16)
InChIKeyMYZKVHNOALATLH-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.76
Rot. Bonds6

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

2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid (PubChem CID 116957355) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid
PubChem CID116957355
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid
SMILESCCOc1ccc(C(NC)C(N)C(=O)O)cc1
InChIInChI=1S/C12H18N2O3/c1-3-17-9-6-4-8(5-7-9)11(14-2)10(13)12(15)16/h4-7,10-11,14H,3,13H2,1-2H3,(H,15,16)
InChIKeyMYZKVHNOALATLH-UHFFFAOYSA-N
XLogP0.76
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid
CID 116957325
(2S)-2-amino-2-(4-ethoxyphenyl)acetic acid;hydrochloride
CID 162344172
1-(4-ethoxyphenyl)-2-ethyl-N-methylbutan-1-amine
CID 43481938
1-(4-ethoxyphenyl)-2,2-difluoro-N-methylethanamine
CID 80604791
2-(4-ethoxyphenyl)-2-methoxyacetic acid
CID 83224411
(4-ethoxyphenyl)-(methylamino)methanol
CID 116954646
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
amino-(4-ethoxyphenyl)methanol
CID 116939610
(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 720517
2-(4-ethoxyphenyl)-2-(4-methylphenyl)acetic acid
CID 82023855
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid?
The IUPAC name of 2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid (CID 116957355) is 2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid?
The canonical SMILES for 2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid is CCOc1ccc(C(NC)C(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid?
The InChIKey is MYZKVHNOALATLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-17-9-6-4-8(5-7-9)11(14-2)10(13)12(15)16/h4-7,10-11,14H,3,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid?
2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid has a molecular weight of 238.29 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-ethoxyphenyl)-3-(methylamino)propanoic acid is sourced from PubChem (CID 116957355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).