3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid

C12H13NO3 — CID 169482235

IUPAC3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid
SMILESNC(=O)C=Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H13NO3/c13-11(14)7-5-9-1-3-10(4-2-9)6-8-12(15)16/h1-5,7H,6,8H2,(H2,13,14)(H,15,16)
InChIKeyFIUIWMUABLKYEE-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.20
Rot. Bonds5

About 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid

3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid (PubChem CID 169482235) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid
PubChem CID169482235
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid
SMILESNC(=O)C=Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H13NO3/c13-11(14)7-5-9-1-3-10(4-2-9)6-8-12(15)16/h1-5,7H,6,8H2,(H2,13,14)(H,15,16)
InChIKeyFIUIWMUABLKYEE-UHFFFAOYSA-N
XLogP1.20
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(4-phenylbutyl)phenyl]prop-2-enamide
CID 141109244
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
CID 2749161
(E)-3-(4-ethylphenyl)prop-2-enamide
CID 19347567
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
CID 159639456
3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
CID 175391892
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid
CID 170477084
(E)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]prop-2-enamide
CID 89009479
3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]propanoic acid
CID 5474676
3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
CID 170796668
2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 170876536

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid (CID 169482235) is 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid is NC(=O)C=Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid?
The InChIKey is FIUIWMUABLKYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c13-11(14)7-5-9-1-3-10(4-2-9)6-8-12(15)16/h1-5,7H,6,8H2,(H2,13,14)(H,15,16).
What are the key properties of 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid?
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid is sourced from PubChem (CID 169482235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).