2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid

C13H19NO5 — CID 54846591

IUPAC2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid
SMILESCOCCOc1c(CC(N)C(=O)O)cccc1OC
InChIInChI=1S/C13H19NO5/c1-17-6-7-19-12-9(8-10(14)13(15)16)4-3-5-11(12)18-2/h3-5,10H,6-8,14H2,1-2H3,(H,15,16)
InChIKeyKTFBLGMXPDHNAD-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.67
Rot. Bonds8

About 2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid

2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid (PubChem CID 54846591) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid
PubChem CID54846591
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid
SMILESCOCCOc1c(CC(N)C(=O)O)cccc1OC
InChIInChI=1S/C13H19NO5/c1-17-6-7-19-12-9(8-10(14)13(15)16)4-3-5-11(12)18-2/h3-5,10H,6-8,14H2,1-2H3,(H,15,16)
InChIKeyKTFBLGMXPDHNAD-UHFFFAOYSA-N
XLogP0.67
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid
CID 54555113
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
1-[3-methoxy-2-(2-methoxyethoxy)phenyl]propan-2-amine
CID 60907501
3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid
CID 170879571
2-amino-3-(2,3-diethoxyphenyl)propanoic acid
CID 170879597
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
1-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 61483304
2-[2-(2-aminopropyl)-6-methoxyphenoxy]acetamide
CID 54929037
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]ethanamine
CID 43471950
2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117411854
2-amino-3-[3,4-dimethoxy-2-(methoxymethyl)phenyl]propanoic acid
CID 117426358

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid (CID 54846591) is 2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid is COCCOc1c(CC(N)C(=O)O)cccc1OC.
What is the InChIKey of 2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid?
The InChIKey is KTFBLGMXPDHNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-17-6-7-19-12-9(8-10(14)13(15)16)4-3-5-11(12)18-2/h3-5,10H,6-8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid?
2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid is sourced from PubChem (CID 54846591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).