3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid

C12H12FNO4 — CID 77113763

IUPAC3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
SMILESO=C(C=Cc1ccc(F)cc1)NCC(O)C(=O)O
InChIInChI=1S/C12H12FNO4/c13-9-4-1-8(2-5-9)3-6-11(16)14-7-10(15)12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)
InChIKeyHXIPGSDYVDBLEQ-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.40
Rot. Bonds5

About 3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid

3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid (PubChem CID 77113763) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
PubChem CID77113763
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
SMILESO=C(C=Cc1ccc(F)cc1)NCC(O)C(=O)O
InChIInChI=1S/C12H12FNO4/c13-9-4-1-8(2-5-9)3-6-11(16)14-7-10(15)12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)
InChIKeyHXIPGSDYVDBLEQ-UHFFFAOYSA-N
XLogP0.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 107832797
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid
CID 77061171
(E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 95619836
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113748
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387528
3-(4-fluorophenyl)-N-(3-hydroxy-4-methylpentyl)prop-2-enamide
CID 111461498
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299970
3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056546
(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 107833894

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid (CID 77113763) is 3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid is O=C(C=Cc1ccc(F)cc1)NCC(O)C(=O)O.
What is the InChIKey of 3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid?
The InChIKey is HXIPGSDYVDBLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c13-9-4-1-8(2-5-9)3-6-11(16)14-7-10(15)12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18).
What are the key properties of 3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid?
3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid has a molecular weight of 253.23 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 77113763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).