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

C16H17FN2O6 — CID 2837463

IUPAC2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
SMILESCC(=O)NC(=Cc1ccc(F)cc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H17FN2O6/c1-9(20)18-13(8-10-2-4-11(17)5-3-10)15(23)19-12(16(24)25)6-7-14(21)22/h2-5,8,12H,6-7H2,1H3,(H,18,20)(H,19,23)(H,21,22)(H,24,25)
InChIKeyDFNQDLXRICZEMZ-UHFFFAOYSA-N
MW352.32 g/mol
LogP0.74
Rot. Bonds8

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

2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid (PubChem CID 2837463) has the molecular formula C16H17FN2O6 and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
PubChem CID2837463
Molecular FormulaC16H17FN2O6
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
SMILESCC(=O)NC(=Cc1ccc(F)cc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H17FN2O6/c1-9(20)18-13(8-10-2-4-11(17)5-3-10)15(23)19-12(16(24)25)6-7-14(21)22/h2-5,8,12H,6-7H2,1H3,(H,18,20)(H,19,23)(H,21,22)(H,24,25)
InChIKeyDFNQDLXRICZEMZ-UHFFFAOYSA-N
XLogP0.74
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 50.74
H-Bond Donors ≤ 54
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]-4-methylsulfanylbutanoic acid
CID 2897825
(2R)-2-[[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 7237806
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
(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-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7453155
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2281282
(2R)-2-[[(Z)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2269454
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2887477
2-acetamido-N-butan-2-yl-3-phenylprop-2-enamide
CID 5008732

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid (CID 2837463) is 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid is CC(=O)NC(=Cc1ccc(F)cc1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid?
The InChIKey is DFNQDLXRICZEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O6/c1-9(20)18-13(8-10-2-4-11(17)5-3-10)15(23)19-12(16(24)25)6-7-14(21)22/h2-5,8,12H,6-7H2,1H3,(H,18,20)(H,19,23)(H,21,22)(H,24,25).
What are the key properties of 2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid?
2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid has a molecular weight of 352.32 g/mol, XLogP of 0.74, 8 rotatable bonds, 4 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]pentanedioic acid is sourced from PubChem (CID 2837463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).