2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid

C15H18FNO3 — CID 43618953

IUPAC2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)/C=C/c1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H18FNO3/c1-3-9-15(2,14(19)20)17-13(18)8-7-11-5-4-6-12(16)10-11/h4-8,10H,3,9H2,1-2H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyJWGHCVKPIVTQPI-BQYQJAHWSA-N
MW279.31 g/mol
LogP2.60
Rot. Bonds6

About 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid

2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid (PubChem CID 43618953) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
PubChem CID43618953
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)/C=C/c1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H18FNO3/c1-3-9-15(2,14(19)20)17-13(18)8-7-11-5-4-6-12(16)10-11/h4-8,10H,3,9H2,1-2H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyJWGHCVKPIVTQPI-BQYQJAHWSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.60
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

N-Benzoyl-2-methylalanine
CID 257223
methyl (2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 41589820
methyl (2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoate
CID 166631182
N-benzoylisovaline
CID 11836764
2-[[2-(2-Fluorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 61263723
2-Benzoylamino-2-trifluoromethyl-4-pentenoic acid
CID 14162974
2-(N-benzoylamino)-2-trifluoromethylhepta-4,6-dienoic acid
CID 72733060
1-[[2-(4-Fluorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 24691531
2-(N-benzoylamino)-3-ethyl-2-trifluoromethyl-pent-4-enoic acid
CID 129710555
Alanine, 2-methyl-N-(1-oxo-3-phenylpropyl)-
CID 12973816
1-[[2-(2-Fluorophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81165037
1-[[(3S)-3-phenylbutanoyl]amino]cyclobutane-1-carboxylic acid
CID 97796586

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
The IUPAC name of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid (CID 43618953) is 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)/C=C/c1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
The InChIKey is JWGHCVKPIVTQPI-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-3-9-15(2,14(19)20)17-13(18)8-7-11-5-4-6-12(16)10-11/h4-8,10H,3,9H2,1-2H3,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 43618953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).