4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid

C13H19NO4 — CID 116938376

IUPAC4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid
SMILESCOc1ccc(C(N)CC(C)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO4/c1-8(13(15)16)6-10(14)9-4-5-11(17-2)12(7-9)18-3/h4-5,7-8,10H,6,14H2,1-3H3,(H,15,16)
InChIKeyHGAPUCOFKDONHW-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.81
Rot. Bonds6

About 4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid

4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid (PubChem CID 116938376) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid
PubChem CID116938376
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid
SMILESCOc1ccc(C(N)CC(C)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO4/c1-8(13(15)16)6-10(14)9-4-5-11(17-2)12(7-9)18-3/h4-5,7-8,10H,6,14H2,1-3H3,(H,15,16)
InChIKeyHGAPUCOFKDONHW-UHFFFAOYSA-N
XLogP1.81
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic 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

1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
(4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol
CID 71044038
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
(1R)-1-(3,4-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199339
4-amino-4-(3,4-dimethoxyphenyl)butanamide
CID 60862827
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262
4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid
CID 116938400
3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
CID 25219626
1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid
CID 126450530
1-(3,4-dimethoxyphenyl)-5-methylhexan-1-amine
CID 83162187

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid?
The IUPAC name of 4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid (CID 116938376) is 4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid?
The canonical SMILES for 4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid is COc1ccc(C(N)CC(C)C(=O)O)cc1OC.
What is the InChIKey of 4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid?
The InChIKey is HGAPUCOFKDONHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(13(15)16)6-10(14)9-4-5-11(17-2)12(7-9)18-3/h4-5,7-8,10H,6,14H2,1-3H3,(H,15,16).
What are the key properties of 4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid?
4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 116938376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).