2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid

C14H21NO4 — CID 117421664

IUPAC2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid
SMILESCOc1ccc(OC)c(C(C)C)c1CC(N)C(=O)O
InChIInChI=1S/C14H21NO4/c1-8(2)13-9(7-10(15)14(16)17)11(18-3)5-6-12(13)19-4/h5-6,8,10H,7,15H2,1-4H3,(H,16,17)
InChIKeyDLCZAKNHUIFBBW-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.78
Rot. Bonds6

About 2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid

2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid (PubChem CID 117421664) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid
PubChem CID117421664
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid
SMILESCOc1ccc(OC)c(C(C)C)c1CC(N)C(=O)O
InChIInChI=1S/C14H21NO4/c1-8(2)13-9(7-10(15)14(16)17)11(18-3)5-6-12(13)19-4/h5-6,8,10H,7,15H2,1-4H3,(H,16,17)
InChIKeyDLCZAKNHUIFBBW-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

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CID 93478159
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2-amino-3-(2-fluoro-6-hydroxy-3-methoxyphenyl)propanoic acid
CID 84792577
(3,6-dimethoxy-2-propan-2-ylphenyl)methanol
CID 84677821
2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
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2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385932
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641
2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid
CID 84646705
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 117381633
2-amino-3-[3,4-dimethoxy-2-(methoxymethyl)phenyl]propanoic acid
CID 117426358
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid (CID 117421664) is 2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid is COc1ccc(OC)c(C(C)C)c1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid?
The InChIKey is DLCZAKNHUIFBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-8(2)13-9(7-10(15)14(16)17)11(18-3)5-6-12(13)19-4/h5-6,8,10H,7,15H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid?
2-amino-3-(3,6-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-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 117421664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).