2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid

C14H21NO4 — CID 117421669

IUPAC2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)c(C(C)C)cc1OC
InChIInChI=1S/C14H21NO4/c1-8(2)10-7-13(19-4)12(18-3)6-9(10)5-11(15)14(16)17/h6-8,11H,5,15H2,1-4H3,(H,16,17)
InChIKeyCAMOJHIKDMPYHY-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.78
Rot. Bonds6

About 2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid

2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid (PubChem CID 117421669) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
PubChem CID117421669
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)c(C(C)C)cc1OC
InChIInChI=1S/C14H21NO4/c1-8(2)10-7-13(19-4)12(18-3)6-9(10)5-11(15)14(16)17/h6-8,11H,5,15H2,1-4H3,(H,16,17)
InChIKeyCAMOJHIKDMPYHY-UHFFFAOYSA-N
XLogP1.78
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(5-ethoxy-2,4-dimethoxyphenyl)propanoic acid
CID 117426372
2-amino-3-(2-hydroxy-5-methoxy-4-methylphenyl)propanoic acid
CID 117323060
2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
CID 117385929
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid
CID 117428925
2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421664
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359429
2-amino-3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117329895
2-amino-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117326521
(2R)-2-amino-3-(6,7-dimethoxy-2-oxochromen-4-yl)propanoic acid
CID 15337094

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid (CID 117421669) is 2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid is COc1cc(CC(N)C(=O)O)c(C(C)C)cc1OC.
What is the InChIKey of 2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid?
The InChIKey is CAMOJHIKDMPYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-8(2)10-7-13(19-4)12(18-3)6-9(10)5-11(15)14(16)17/h6-8,11H,5,15H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid?
2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 117421669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).