2-acetyloxy-3-(3-aminophenyl)propanoic acid

C11H13NO4 — CID 18405431

IUPAC2-acetyloxy-3-(3-aminophenyl)propanoic acid
SMILESCC(=O)OC(Cc1cccc(N)c1)C(=O)O
InChIInChI=1S/C11H13NO4/c1-7(13)16-10(11(14)15)6-8-3-2-4-9(12)5-8/h2-5,10H,6,12H2,1H3,(H,14,15)
InChIKeyPFFPQWNWYXSLSH-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.83
Rot. Bonds4

About 2-acetyloxy-3-(3-aminophenyl)propanoic acid

2-acetyloxy-3-(3-aminophenyl)propanoic acid (PubChem CID 18405431) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-acetyloxy-3-(3-aminophenyl)propanoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-(3-aminophenyl)propanoic acid
PubChem CID18405431
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-acetyloxy-3-(3-aminophenyl)propanoic acid
SMILESCC(=O)OC(Cc1cccc(N)c1)C(=O)O
InChIInChI=1S/C11H13NO4/c1-7(13)16-10(11(14)15)6-8-3-2-4-9(12)5-8/h2-5,10H,6,12H2,1H3,(H,14,15)
InChIKeyPFFPQWNWYXSLSH-UHFFFAOYSA-N
XLogP0.83
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775
2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 69398659
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate
CID 57184101
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
CID 141329588
(4R)-4-amino-5-(3-aminophenyl)pentanoic acid
CID 66644797
4-[1-(3-aminophenyl)propan-2-yl]benzoic acid
CID 67036774
2-amino-N-[(3-aminophenyl)methyl]-3-phenylpropanamide
CID 110483800

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-(3-aminophenyl)propanoic acid?
The IUPAC name of 2-acetyloxy-3-(3-aminophenyl)propanoic acid (CID 18405431) is 2-acetyloxy-3-(3-aminophenyl)propanoic acid.
What is the SMILES notation for 2-acetyloxy-3-(3-aminophenyl)propanoic acid?
The canonical SMILES for 2-acetyloxy-3-(3-aminophenyl)propanoic acid is CC(=O)OC(Cc1cccc(N)c1)C(=O)O.
What is the InChIKey of 2-acetyloxy-3-(3-aminophenyl)propanoic acid?
The InChIKey is PFFPQWNWYXSLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(13)16-10(11(14)15)6-8-3-2-4-9(12)5-8/h2-5,10H,6,12H2,1H3,(H,14,15).
What are the key properties of 2-acetyloxy-3-(3-aminophenyl)propanoic acid?
2-acetyloxy-3-(3-aminophenyl)propanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-(3-aminophenyl)propanoic acid is sourced from PubChem (CID 18405431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).