2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C14H16FNO3S — CID 43238672

IUPAC2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C=C/c1ccccc1F)C(=O)O
InChIInChI=1S/C14H16FNO3S/c1-20-9-8-12(14(18)19)16-13(17)7-6-10-4-2-3-5-11(10)15/h2-7,12H,8-9H2,1H3,(H,16,17)(H,18,19)/b7-6+
InChIKeyQZAMFJGRIZARRL-VOTSOKGWSA-N
MW297.35 g/mol
LogP2.16
Rot. Bonds7

About 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43238672) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43238672
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C=C/c1ccccc1F)C(=O)O
InChIInChI=1S/C14H16FNO3S/c1-20-9-8-12(14(18)19)16-13(17)7-6-10-4-2-3-5-11(10)15/h2-7,12H,8-9H2,1H3,(H,16,17)(H,18,19)/b7-6+
InChIKeyQZAMFJGRIZARRL-VOTSOKGWSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 60657043
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid
CID 78910331
(2R)-5-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoic acid
CID 107829734
(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride
CID 67130502
2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 43238687
(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924
(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 92923334
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277808
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93040792

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 43238672) is 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C=C/c1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QZAMFJGRIZARRL-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-20-9-8-12(14(18)19)16-13(17)7-6-10-4-2-3-5-11(10)15/h2-7,12H,8-9H2,1H3,(H,16,17)(H,18,19)/b7-6+.
What are the key properties of 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43238672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).