3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid

C12H15NO5 — CID 170879571

IUPAC3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid
SMILESCOc1cccc(CC(N)C(=O)O)c1OC(C)=O
InChIInChI=1S/C12H15NO5/c1-7(14)18-11-8(6-9(13)12(15)16)4-3-5-10(11)17-2/h3-5,9H,6,13H2,1-2H3,(H,15,16)
InChIKeyHLDUKJKEXKRBTD-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.57
Rot. Bonds5

About 3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid

3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid (PubChem CID 170879571) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid.

Molecular Properties

Compound Name3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid
PubChem CID170879571
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid
SMILESCOc1cccc(CC(N)C(=O)O)c1OC(C)=O
InChIInChI=1S/C12H15NO5/c1-7(14)18-11-8(6-9(13)12(15)16)4-3-5-10(11)17-2/h3-5,9H,6,13H2,1-2H3,(H,15,16)
InChIKeyHLDUKJKEXKRBTD-UHFFFAOYSA-N
XLogP0.57
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid
CID 54846591
(2S)-2-amino-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid
CID 54555113
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid
CID 170879558
(2-methoxy-6-propylphenyl) acetate
CID 170893292
2-amino-3-(2,3-diethoxyphenyl)propanoic acid
CID 170879597
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117411854
2-amino-3-(7-methoxy-1-methylindol-3-yl)propanoic acid;ethane
CID 142339146
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid?
The IUPAC name of 3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid (CID 170879571) is 3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid.
What is the SMILES notation for 3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid?
The canonical SMILES for 3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid is COc1cccc(CC(N)C(=O)O)c1OC(C)=O.
What is the InChIKey of 3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid?
The InChIKey is HLDUKJKEXKRBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7(14)18-11-8(6-9(13)12(15)16)4-3-5-10(11)17-2/h3-5,9H,6,13H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid?
3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid is sourced from PubChem (CID 170879571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).