2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid

C14H16FNO3 — CID 79793129

IUPAC2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C=Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H16FNO3/c1-3-14(2,13(18)19)16-12(17)8-7-10-5-4-6-11(15)9-10/h4-9H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXGOITCKYUBBQNS-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.21
Rot. Bonds5

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

2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid (PubChem CID 79793129) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid
PubChem CID79793129
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C=Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H16FNO3/c1-3-14(2,13(18)19)16-12(17)8-7-10-5-4-6-11(15)9-10/h4-9H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXGOITCKYUBBQNS-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.21
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

3,3,3-trifluoro-2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 79791491
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
CID 115343532
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43387222
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid
CID 119199718
(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975626
2-[(3-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16794312
(2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 93302646
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide
CID 104857440
N-(2-amino-2-oxoethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 78911945

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid (CID 79793129) is 2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)C=Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid?
The InChIKey is XGOITCKYUBBQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-3-14(2,13(18)19)16-12(17)8-7-10-5-4-6-11(15)9-10/h4-9H,3H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid?
2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid has a molecular weight of 265.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79793129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).