2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid

C15H23NO4 — CID 117451563

IUPAC2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C15H23NO4/c1-15(2,3)11-8-10(19-4)6-9(13(11)20-5)7-12(16)14(17)18/h6,8,12H,7,16H2,1-5H3,(H,17,18)
InChIKeyRIXIATZKDUMRAG-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.96
Rot. Bonds5

About 2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid

2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid (PubChem CID 117451563) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid
PubChem CID117451563
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C15H23NO4/c1-15(2,3)11-8-10(19-4)6-9(13(11)20-5)7-12(16)14(17)18/h6,8,12H,7,16H2,1-5H3,(H,17,18)
InChIKeyRIXIATZKDUMRAG-UHFFFAOYSA-N
XLogP1.96
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]hydroxylamine
CID 117351391
2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117411854
(2S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 71742199
(2S)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869077
(2R)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869075
2-amino-3-(3-bromo-2-methoxy-5-methylphenyl)propanoic acid
CID 115004637
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid
CID 117437019
2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117447869
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
2-amino-2-(3-tert-butyl-2,5-dimethoxyphenyl)ethanol
CID 117386585
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid (CID 117451563) is 2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid is COc1cc(CC(N)C(=O)O)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid?
The InChIKey is RIXIATZKDUMRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,3)11-8-10(19-4)6-9(13(11)20-5)7-12(16)14(17)18/h6,8,12H,7,16H2,1-5H3,(H,17,18).
What are the key properties of 2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid?
2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117451563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).