2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid

C14H21NO3 — CID 117381633

IUPAC2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
SMILESCOc1c(C)ccc(C(C)C)c1CC(N)C(=O)O
InChIInChI=1S/C14H21NO3/c1-8(2)10-6-5-9(3)13(18-4)11(10)7-12(15)14(16)17/h5-6,8,12H,7,15H2,1-4H3,(H,16,17)
InChIKeyVUDDATHQENLERC-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.08
Rot. Bonds5

About 2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid

2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid (PubChem CID 117381633) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
PubChem CID117381633
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
SMILESCOc1c(C)ccc(C(C)C)c1CC(N)C(=O)O
InChIInChI=1S/C14H21NO3/c1-8(2)10-6-5-9(3)13(18-4)11(10)7-12(15)14(16)17/h5-6,8,12H,7,15H2,1-4H3,(H,16,17)
InChIKeyVUDDATHQENLERC-UHFFFAOYSA-N
XLogP2.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 84700094
2,2,2-trifluoro-N-[2-(2-methoxy-3-methyl-6-propan-2-ylphenyl)ethyl]acetamide
CID 87974113
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359427
2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421664
2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117403269
2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid
CID 84646705
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722
1-[2-methoxy-3,6-di(propan-2-yl)phenyl]propan-2-ol
CID 117379906
(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid (CID 117381633) is 2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid is COc1c(C)ccc(C(C)C)c1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid?
The InChIKey is VUDDATHQENLERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8(2)10-6-5-9(3)13(18-4)11(10)7-12(15)14(16)17/h5-6,8,12H,7,15H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid?
2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 117381633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).