(E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid

C16H18FN3O4 — CID 120694260

IUPAC(E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(N2CCNC2=O)ccc1F)C(=O)O
InChIInChI=1S/C16H18FN3O4/c1-2-3-4-13(15(22)23)19-14(21)11-9-10(5-6-12(11)17)20-8-7-18-16(20)24/h2-3,5-6,9,13H,4,7-8H2,1H3,(H,18,24)(H,19,21)(H,22,23)/b3-2+
InChIKeyNPQFZFKOCWAFPO-NSCUHMNNSA-N
MW335.34 g/mol
LogP1.50
Rot. Bonds6

About (E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid

(E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid (PubChem CID 120694260) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is (E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid
PubChem CID120694260
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name(E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(N2CCNC2=O)ccc1F)C(=O)O
InChIInChI=1S/C16H18FN3O4/c1-2-3-4-13(15(22)23)19-14(21)11-9-10(5-6-12(11)17)20-8-7-18-16(20)24/h2-3,5-6,9,13H,4,7-8H2,1H3,(H,18,24)(H,19,21)(H,22,23)/b3-2+
InChIKeyNPQFZFKOCWAFPO-NSCUHMNNSA-N
XLogP1.50
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.50
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

2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]acetic acid
CID 119171429
(E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid
CID 120694236
2-fluoro-N-[(2S)-1-(furan-2-yl)propan-2-yl]-5-(2-oxoimidazolidin-1-yl)benzamide
CID 97215145
2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-methylamino]propanoic acid
CID 119209151
2-fluoro-N-[3-(methylamino)propyl]-5-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride
CID 119433675
2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]-2-methylpentanoic acid
CID 119192133
(2R)-2-[[2-chloro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]propanoic acid
CID 119244300
4-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119229675
N-(1-amino-2,4-dimethylpentan-2-yl)-2-fluoro-5-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride
CID 119599973
(2S)-2-[[2-chloro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]-3-methylbutanoic acid
CID 119359827
(2S)-4-methyl-2-[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]pentanoic acid
CID 119362177
2-[ethyl-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]acetic acid
CID 119206131

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid (CID 120694260) is (E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cc(N2CCNC2=O)ccc1F)C(=O)O.
What is the InChIKey of (E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid?
The InChIKey is NPQFZFKOCWAFPO-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H18FN3O4/c1-2-3-4-13(15(22)23)19-14(21)11-9-10(5-6-12(11)17)20-8-7-18-16(20)24/h2-3,5-6,9,13H,4,7-8H2,1H3,(H,18,24)(H,19,21)(H,22,23)/b3-2+.
What are the key properties of (E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid?
(E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid has a molecular weight of 335.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120694260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).