4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid

C14H21NO3 — CID 116938400

IUPAC4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid
SMILESCOc1cc(C)c(C(N)CC(C)C(=O)O)cc1C
InChIInChI=1S/C14H21NO3/c1-8-7-13(18-4)9(2)5-11(8)12(15)6-10(3)14(16)17/h5,7,10,12H,6,15H2,1-4H3,(H,16,17)
InChIKeyHMKGDTYKTLRUQV-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.42
Rot. Bonds5

About 4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid

4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid (PubChem CID 116938400) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid
PubChem CID116938400
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid
SMILESCOc1cc(C)c(C(N)CC(C)C(=O)O)cc1C
InChIInChI=1S/C14H21NO3/c1-8-7-13(18-4)9(2)5-11(8)12(15)6-10(3)14(16)17/h5,7,10,12H,6,15H2,1-4H3,(H,16,17)
InChIKeyHMKGDTYKTLRUQV-UHFFFAOYSA-N
XLogP2.42
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(4-methoxy-2,5-dimethylphenyl)propanamide
CID 116850930
3-amino-3-(4-methoxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 116938026
2-(4-methoxy-2,5-dimethylphenyl)-4-methylpentanoic acid
CID 82087442
4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylbutanoic acid
CID 116938499
3-amino-3-(4-methoxy-2,5-dimethylphenyl)-N,N-dimethylpropanamide
CID 116850294
4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid
CID 116938367
4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid
CID 116938376
(1R)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 59272895
2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid
CID 116957354
3-amino-3-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 116850956
3-hydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 82366763
ethyl 2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoate
CID 171866438

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid?
The IUPAC name of 4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid (CID 116938400) is 4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid?
The canonical SMILES for 4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid is COc1cc(C)c(C(N)CC(C)C(=O)O)cc1C.
What is the InChIKey of 4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid?
The InChIKey is HMKGDTYKTLRUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8-7-13(18-4)9(2)5-11(8)12(15)6-10(3)14(16)17/h5,7,10,12H,6,15H2,1-4H3,(H,16,17).
What are the key properties of 4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid?
4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 116938400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).