2-amino-3-(2,3,6-trimethylphenyl)propanoic acid

C12H17NO2 — CID 122505443

IUPAC2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
SMILESCc1ccc(C)c(CC(N)C(=O)O)c1C
InChIInChI=1S/C12H17NO2/c1-7-4-5-8(2)10(9(7)3)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)
InChIKeyVWRSLRPJIJNSAB-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.57
Rot. Bonds3

About 2-amino-3-(2,3,6-trimethylphenyl)propanoic acid

2-amino-3-(2,3,6-trimethylphenyl)propanoic acid (PubChem CID 122505443) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-amino-3-(2,3,6-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
PubChem CID122505443
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
SMILESCc1ccc(C)c(CC(N)C(=O)O)c1C
InChIInChI=1S/C12H17NO2/c1-7-4-5-8(2)10(9(7)3)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)
InChIKeyVWRSLRPJIJNSAB-UHFFFAOYSA-N
XLogP1.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811
(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009
(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
2-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679519
2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid
CID 117464878
2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 84700094
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoic acid
CID 170879455
2-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791820
2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid
CID 117381637
4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride
CID 141482509
2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 117381633

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3,6-trimethylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2,3,6-trimethylphenyl)propanoic acid (CID 122505443) is 2-amino-3-(2,3,6-trimethylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,3,6-trimethylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,3,6-trimethylphenyl)propanoic acid is Cc1ccc(C)c(CC(N)C(=O)O)c1C.
What is the InChIKey of 2-amino-3-(2,3,6-trimethylphenyl)propanoic acid?
The InChIKey is VWRSLRPJIJNSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-7-4-5-8(2)10(9(7)3)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-3-(2,3,6-trimethylphenyl)propanoic acid?
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid has a molecular weight of 207.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 122505443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).