2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid

C11H13NO3 — CID 118811989

IUPAC2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)Cc1cc(CC(=O)O)ccc1N
InChIInChI=1S/C11H13NO3/c1-7(13)4-9-5-8(6-11(14)15)2-3-10(9)12/h2-3,5H,4,6,12H2,1H3,(H,14,15)
InChIKeyCSHIIIMYYNMLCE-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.03
Rot. Bonds4

About 2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid

2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid (PubChem CID 118811989) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid
PubChem CID118811989
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)Cc1cc(CC(=O)O)ccc1N
InChIInChI=1S/C11H13NO3/c1-7(13)4-9-5-8(6-11(14)15)2-3-10(9)12/h2-3,5H,4,6,12H2,1H3,(H,14,15)
InChIKeyCSHIIIMYYNMLCE-UHFFFAOYSA-N
XLogP1.03
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
2-(3-amino-4-propylphenyl)acetic acid
CID 68878432
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
2-[4-amino-3-(chloro-dimethyl-oxo-λ6-sulfanyl)phenyl]acetic acid
CID 166653003
4-(4-amino-3-ethylphenyl)butan-2-one;ethane
CID 143247195
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
2-(3-amino-4-pentylphenyl)acetic acid
CID 123348759
2-(4-acetyl-2-aminophenyl)acetic acid
CID 23106782
2-(3-amino-4-ethenylphenyl)acetic acid
CID 54099246
2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid
CID 118809070
2-(4-aminophenyl)acetic acid;propanoic acid
CID 175478961
2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 105345258

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid (CID 118811989) is 2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid is CC(=O)Cc1cc(CC(=O)O)ccc1N.
What is the InChIKey of 2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid?
The InChIKey is CSHIIIMYYNMLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(13)4-9-5-8(6-11(14)15)2-3-10(9)12/h2-3,5H,4,6,12H2,1H3,(H,14,15).
What are the key properties of 2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid?
2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid has a molecular weight of 207.23 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 118811989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).