2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid

C14H21NO4 — CID 116821176

IUPAC2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid
SMILESCOc1cc(C)ccc1OC(C)(C)CC(N)C(=O)O
InChIInChI=1S/C14H21NO4/c1-9-5-6-11(12(7-9)18-4)19-14(2,3)8-10(15)13(16)17/h5-7,10H,8,15H2,1-4H3,(H,16,17)
InChIKeyRSNHKYDZXXMPDG-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.96
Rot. Bonds6

About 2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid

2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid (PubChem CID 116821176) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid
PubChem CID116821176
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid
SMILESCOc1cc(C)ccc1OC(C)(C)CC(N)C(=O)O
InChIInChI=1S/C14H21NO4/c1-9-5-6-11(12(7-9)18-4)19-14(2,3)8-10(15)13(16)17/h5-7,10H,8,15H2,1-4H3,(H,16,17)
InChIKeyRSNHKYDZXXMPDG-UHFFFAOYSA-N
XLogP1.96
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylpentan-2-yloxy)-2-methoxy-4-methylbenzene
CID 90705178
2-(2-methoxy-4-methylphenoxy)-2-methylbutanoic acid
CID 114990557
2-(2-methoxy-4-methylphenoxy)-2-methylpropanoyl chloride
CID 82117779
2-amino-3-(2-methoxy-N,5-dimethylanilino)propanoic acid
CID 115240536
3-amino-2-(2-methoxy-4-methylphenoxy)propanoic acid
CID 64694661
2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
CID 115240648
3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79016754
3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid
CID 112511333
2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385235
2-amino-3-[2-methoxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid
CID 3935984
2-amino-3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoic acid
CID 115240818
(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid?
The IUPAC name of 2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid (CID 116821176) is 2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid.
What is the SMILES notation for 2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid?
The canonical SMILES for 2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid is COc1cc(C)ccc1OC(C)(C)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid?
The InChIKey is RSNHKYDZXXMPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9-5-6-11(12(7-9)18-4)19-14(2,3)8-10(15)13(16)17/h5-7,10H,8,15H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid?
2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid is sourced from PubChem (CID 116821176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).