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

C16H19FN2O4S — CID 2897825

IUPAC2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(=Cc1ccc(F)cc1)NC(C)=O)C(=O)O
InChIInChI=1S/C16H19FN2O4S/c1-10(20)18-14(9-11-3-5-12(17)6-4-11)15(21)19-13(16(22)23)7-8-24-2/h3-6,9,13H,7-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyXLXYMSVBLJQCFU-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.63
Rot. Bonds8

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

2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 2897825) has the molecular formula C16H19FN2O4S and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID2897825
Molecular FormulaC16H19FN2O4S
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(=Cc1ccc(F)cc1)NC(C)=O)C(=O)O
InChIInChI=1S/C16H19FN2O4S/c1-10(20)18-14(9-11-3-5-12(17)6-4-11)15(21)19-13(16(22)23)7-8-24-2/h3-6,9,13H,7-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyXLXYMSVBLJQCFU-UHFFFAOYSA-N
XLogP1.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 2837463
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2851875
(2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 7237806
(2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2297740
(2R)-2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 7031698
2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 2837460
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2291926
(2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7453155
(2S)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 98126242
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276
CID 170843089
CID 170843089

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 2897825) is 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(=Cc1ccc(F)cc1)NC(C)=O)C(=O)O.
What is the InChIKey of 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XLXYMSVBLJQCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4S/c1-10(20)18-14(9-11-3-5-12(17)6-4-11)15(21)19-13(16(22)23)7-8-24-2/h3-6,9,13H,7-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 354.40 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2897825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).