2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid

C13H20N2O3 — CID 116957354

IUPAC2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid
SMILESCNC(c1cc(C)c(OC)cc1C)C(N)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-7-6-10(18-4)8(2)5-9(7)12(15-3)11(14)13(16)17/h5-6,11-12,15H,14H2,1-4H3,(H,16,17)
InChIKeyMAKOEQIDXGSECE-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.98
Rot. Bonds5

About 2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid

2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid (PubChem CID 116957354) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid
PubChem CID116957354
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid
SMILESCNC(c1cc(C)c(OC)cc1C)C(N)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-7-6-10(18-4)8(2)5-9(7)12(15-3)11(14)13(16)17/h5-6,11-12,15H,14H2,1-4H3,(H,16,17)
InChIKeyMAKOEQIDXGSECE-UHFFFAOYSA-N
XLogP0.98
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid
CID 116957379
3-amino-3-(4-methoxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 116938026
2-amino-2-(4-methoxy-2,5-dimethylphenyl)acetohydrazide
CID 116848433
4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid
CID 116938400
2-amino-3-(2-methoxy-3,4,6-trimethylphenyl)-3-(methylamino)propanoic acid
CID 116957436
3-amino-3-(4-methoxy-2,5-dimethylphenyl)propanamide
CID 116850930
(1R)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 59272895
3-amino-1-(4,5-dimethoxy-2-methylphenyl)-1-(methylamino)propan-2-ol
CID 116957681
3-hydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 82366763
3-amino-3-(2,5-dimethoxy-4-methylphenyl)propanehydrazide
CID 116848790
2-(4-methoxy-2,5-dimethylphenyl)-4-methylpentanoic acid
CID 82087442
methoxy-(4-methoxy-2,5-dimethylphenyl)methanamine
CID 116947261

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid?
The IUPAC name of 2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid (CID 116957354) is 2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid?
The canonical SMILES for 2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid is CNC(c1cc(C)c(OC)cc1C)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid?
The InChIKey is MAKOEQIDXGSECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-7-6-10(18-4)8(2)5-9(7)12(15-3)11(14)13(16)17/h5-6,11-12,15H,14H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid?
2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid is sourced from PubChem (CID 116957354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).