3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid

C12H16N2O4 — CID 82481451

IUPAC3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid
SMILESCOc1ccc(NC(C)=O)cc1CC(N)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-7(15)14-9-3-4-11(18-2)8(5-9)6-10(13)12(16)17/h3-5,10H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAMOPISPHFWBVGF-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.61
Rot. Bonds5

About 3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid

3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid (PubChem CID 82481451) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid.

Molecular Properties

Compound Name3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid
PubChem CID82481451
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid
SMILESCOc1ccc(NC(C)=O)cc1CC(N)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-7(15)14-9-3-4-11(18-2)8(5-9)6-10(13)12(16)17/h3-5,10H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAMOPISPHFWBVGF-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
3-(4-acetamido-2-hydroxyphenyl)-2-aminopropanoic acid
CID 52933836
2-(5-acetamido-2-methoxyphenyl)acetamide
CID 82494406
N-[3-(hydroxymethyl)-4-methoxyphenyl]acetamide
CID 82469130
N-[3-[2-(cyclopropylamino)propyl]-4-methoxyphenyl]acetamide
CID 112513577
N-[3-(3-aminopropyl)-4-methoxyphenyl]acetamide
CID 96659275
N-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]acetamide
CID 96661325
2-amino-3-[2-methoxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid
CID 3935984
N-[(5-acetamido-2-methoxyphenyl)methyl]-3-methylbutanamide
CID 110784111
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
N-(5-acetamido-2-methoxyphenyl)-2-aminohexanamide
CID 60853865
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid?
The IUPAC name of 3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid (CID 82481451) is 3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid.
What is the SMILES notation for 3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid?
The canonical SMILES for 3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid is COc1ccc(NC(C)=O)cc1CC(N)C(=O)O.
What is the InChIKey of 3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid?
The InChIKey is AMOPISPHFWBVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(15)14-9-3-4-11(18-2)8(5-9)6-10(13)12(16)17/h3-5,10H,6,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid?
3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid is sourced from PubChem (CID 82481451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).