2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid

C15H23NO3 — CID 116945187

IUPAC2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid
SMILESCOc1cc(C)c(C)cc1C(N)C(C(=O)O)C(C)C
InChIInChI=1S/C15H23NO3/c1-8(2)13(15(17)18)14(16)11-6-9(3)10(4)7-12(11)19-5/h6-8,13-14H,16H2,1-5H3,(H,17,18)
InChIKeyPFBGESGKVFVOLM-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.67
Rot. Bonds5

About 2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid

2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid (PubChem CID 116945187) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid
PubChem CID116945187
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid
SMILESCOc1cc(C)c(C)cc1C(N)C(C(=O)O)C(C)C
InChIInChI=1S/C15H23NO3/c1-8(2)13(15(17)18)14(16)11-6-9(3)10(4)7-12(11)19-5/h6-8,13-14H,16H2,1-5H3,(H,17,18)
InChIKeyPFBGESGKVFVOLM-UHFFFAOYSA-N
XLogP2.67
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(4-methoxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 116938026
2-methoxy-2-(2-methoxy-4,5-dimethylphenyl)acetic acid
CID 83839387
2-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-ol
CID 82291991
amino-(2-methoxy-4,5-dimethylphenyl)methanethiol
CID 116939456
2-amino-2-(2-methoxy-4,5-dimethylphenyl)ethanol
CID 77129776
4-amino-4-(4-methoxy-2,5-dimethylphenyl)-2-methylbutanoic acid
CID 116938400
2-(2-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117300178
3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid
CID 82350007
2-(2,5-dimethoxy-4-methylphenyl)-2-hydroxyacetic acid
CID 23558595
methyl 3-(2-methoxy-4,5-dimethylphenyl)-4-methylpentanoate
CID 112509425
methoxy-(2-methoxy-4,5-dimethylphenyl)methanamine
CID 116947260
2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid
CID 116957354

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid (CID 116945187) is 2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid is COc1cc(C)c(C)cc1C(N)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid?
The InChIKey is PFBGESGKVFVOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-8(2)13(15(17)18)14(16)11-6-9(3)10(4)7-12(11)19-5/h6-8,13-14H,16H2,1-5H3,(H,17,18).
What are the key properties of 2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid?
2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 116945187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).