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

C12H16N2O4 — CID 117383613

IUPAC2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid
SMILESCOc1cccc(C(CN)C(=O)O)c1NC(C)=O
InChIInChI=1S/C12H16N2O4/c1-7(15)14-11-8(9(6-13)12(16)17)4-3-5-10(11)18-2/h3-5,9H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJEFFOLIFLNKJNM-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.78
Rot. Bonds5

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

2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid (PubChem CID 117383613) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid.

Molecular Properties

Compound Name2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid
PubChem CID117383613
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid
SMILESCOc1cccc(C(CN)C(=O)O)c1NC(C)=O
InChIInChI=1S/C12H16N2O4/c1-7(15)14-11-8(9(6-13)12(16)17)4-3-5-10(11)18-2/h3-5,9H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJEFFOLIFLNKJNM-UHFFFAOYSA-N
XLogP0.78
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834
N-[2-(1-aminoethyl)-6-methoxyphenyl]acetamide
CID 117297795
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
CID 117364253
3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid
CID 117319647
N-(2-acetyl-6-methoxyphenyl)acetamide
CID 117295660
N-[2-methoxy-6-[2-(methylamino)acetyl]phenyl]acetamide
CID 105497642
3-(2-acetamido-3-methoxyphenyl)propanoic acid
CID 105498839
3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid
CID 117499236
N-[2-(3-aminobutyl)-6-methoxyphenyl]acetamide
CID 105497913
2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid
CID 112516272
3-amino-2-[2-hydroxy-3-(methoxymethyl)phenyl]propanoic acid
CID 117323019

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid?
The IUPAC name of 2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid (CID 117383613) is 2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid.
What is the SMILES notation for 2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid?
The canonical SMILES for 2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid is COc1cccc(C(CN)C(=O)O)c1NC(C)=O.
What is the InChIKey of 2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid?
The InChIKey is JEFFOLIFLNKJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(15)14-11-8(9(6-13)12(16)17)4-3-5-10(11)18-2/h3-5,9H,6,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid?
2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamido-3-methoxyphenyl)-3-aminopropanoic acid is sourced from PubChem (CID 117383613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).