3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid

C15H23NO3 — CID 117417739

IUPAC3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid
SMILESCOc1c(C(C)(C)C)ccc(C)c1C(N)CC(=O)O
InChIInChI=1S/C15H23NO3/c1-9-6-7-10(15(2,3)4)14(19-5)13(9)11(16)8-12(17)18/h6-7,11H,8,16H2,1-5H3,(H,17,18)
InChIKeyFCACNRAKNCLUOI-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.78
Rot. Bonds4

About 3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid

3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid (PubChem CID 117417739) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid
PubChem CID117417739
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid
SMILESCOc1c(C(C)(C)C)ccc(C)c1C(N)CC(=O)O
InChIInChI=1S/C15H23NO3/c1-9-6-7-10(15(2,3)4)14(19-5)13(9)11(16)8-12(17)18/h6-7,11H,8,16H2,1-5H3,(H,17,18)
InChIKeyFCACNRAKNCLUOI-UHFFFAOYSA-N
XLogP2.78
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid
CID 117435438
3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid
CID 117401245
1-(3-tert-butyl-2-methoxy-6-methylphenyl)ethanamine
CID 117317113
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
3-amino-3-(5-bromo-3-hydroxy-2-methoxy-6-methylphenyl)propanoic acid
CID 117488976
3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117488985
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
3-amino-3-(3-bromo-2-fluoro-6-methylphenyl)propanoic acid
CID 84810828
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid (CID 117417739) is 3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid is COc1c(C(C)(C)C)ccc(C)c1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid?
The InChIKey is FCACNRAKNCLUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-9-6-7-10(15(2,3)4)14(19-5)13(9)11(16)8-12(17)18/h6-7,11H,8,16H2,1-5H3,(H,17,18).
What are the key properties of 3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid?
3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid is sourced from PubChem (CID 117417739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).