2-amino-3-(2,3-diethoxyphenyl)propanoic acid

C13H19NO4 — CID 170879597

IUPAC2-amino-3-(2,3-diethoxyphenyl)propanoic acid
SMILESCCOc1cccc(CC(N)C(=O)O)c1OCC
InChIInChI=1S/C13H19NO4/c1-3-17-11-7-5-6-9(12(11)18-4-2)8-10(14)13(15)16/h5-7,10H,3-4,8,14H2,1-2H3,(H,15,16)
InChIKeyKQCWEHYEWIVDJR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.44
Rot. Bonds7

About 2-amino-3-(2,3-diethoxyphenyl)propanoic acid

2-amino-3-(2,3-diethoxyphenyl)propanoic acid (PubChem CID 170879597) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-amino-3-(2,3-diethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,3-diethoxyphenyl)propanoic acid
PubChem CID170879597
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-amino-3-(2,3-diethoxyphenyl)propanoic acid
SMILESCCOc1cccc(CC(N)C(=O)O)c1OCC
InChIInChI=1S/C13H19NO4/c1-3-17-11-7-5-6-9(12(11)18-4-2)8-10(14)13(15)16/h5-7,10H,3-4,8,14H2,1-2H3,(H,15,16)
InChIKeyKQCWEHYEWIVDJR-UHFFFAOYSA-N
XLogP1.44
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494
2-amino-3-(3-ethoxy-2-hydroxyphenyl)propanoic acid
CID 62963313
2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid
CID 54846591
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
ethyl 2-[2-(2-aminopropyl)-6-ethoxyphenoxy]acetate
CID 60907512
(2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid
CID 54555113
3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid
CID 170879571
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
2-amino-3-(2-ethoxy-3-pyridinyl)propanoic acid
CID 170879502
2-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 170879238
3-(2-ethoxy-3-methoxyphenyl)-2-phenylpropanoic acid
CID 20984694
1-[3-ethoxy-2-(2-methoxyethoxy)phenyl]butan-2-amine
CID 60907393

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3-diethoxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2,3-diethoxyphenyl)propanoic acid (CID 170879597) is 2-amino-3-(2,3-diethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,3-diethoxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,3-diethoxyphenyl)propanoic acid is CCOc1cccc(CC(N)C(=O)O)c1OCC.
What is the InChIKey of 2-amino-3-(2,3-diethoxyphenyl)propanoic acid?
The InChIKey is KQCWEHYEWIVDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-17-11-7-5-6-9(12(11)18-4-2)8-10(14)13(15)16/h5-7,10H,3-4,8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-(2,3-diethoxyphenyl)propanoic acid?
2-amino-3-(2,3-diethoxyphenyl)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3-diethoxyphenyl)propanoic acid is sourced from PubChem (CID 170879597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).