(E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid

C15H17FN2O4 — CID 120694236

IUPAC(E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(NC(C)=O)ccc1F)C(=O)O
InChIInChI=1S/C15H17FN2O4/c1-3-4-5-13(15(21)22)18-14(20)11-8-10(17-9(2)19)6-7-12(11)16/h3-4,6-8,13H,5H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/b4-3+
InChIKeyOGXAITMCFOJBMK-ONEGZZNKSA-N
MW308.31 g/mol
LogP1.93
Rot. Bonds6

About (E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid

(E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid (PubChem CID 120694236) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is (E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid
PubChem CID120694236
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Name(E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(NC(C)=O)ccc1F)C(=O)O
InChIInChI=1S/C15H17FN2O4/c1-3-4-5-13(15(21)22)18-14(20)11-8-10(17-9(2)19)6-7-12(11)16/h3-4,6-8,13H,5H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/b4-3+
InChIKeyOGXAITMCFOJBMK-ONEGZZNKSA-N
XLogP1.93
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(5-acetamido-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 119363829
2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid
CID 119348788
but-2-enyl 5-acetamido-2-fluorobenzoate
CID 76868997
(E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid
CID 120694260
5-acetamido-N-[(2S)-1-aminopropan-2-yl]-2-fluorobenzamide;hydrochloride
CID 120506854
2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid
CID 126778666
(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid
CID 120692528
(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
CID 120694126
2-(5-acetamido-2-fluoroanilino)butanoic acid
CID 115352424
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120694231
(E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid
CID 120693306

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid (CID 120694236) is (E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cc(NC(C)=O)ccc1F)C(=O)O.
What is the InChIKey of (E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid?
The InChIKey is OGXAITMCFOJBMK-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H17FN2O4/c1-3-4-5-13(15(21)22)18-14(20)11-8-10(17-9(2)19)6-7-12(11)16/h3-4,6-8,13H,5H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/b4-3+.
What are the key properties of (E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid?
(E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid has a molecular weight of 308.31 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120694236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).