(E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid

C15H17BrFNO3 — CID 120692986

IUPAC(E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C15H17BrFNO3/c1-2-3-4-13(15(20)21)18-14(19)8-5-10-9-11(17)6-7-12(10)16/h2-3,6-7,9,13H,4-5,8H2,1H3,(H,18,19)(H,20,21)/b3-2+
InChIKeyVMRGVOUMEBMLTR-NSCUHMNNSA-N
MW358.21 g/mol
LogP3.06
Rot. Bonds7

About (E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid

(E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid (PubChem CID 120692986) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is (E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid
PubChem CID120692986
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name(E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C15H17BrFNO3/c1-2-3-4-13(15(20)21)18-14(19)8-5-10-9-11(17)6-7-12(10)16/h2-3,6-7,9,13H,4-5,8H2,1H3,(H,18,19)(H,20,21)/b3-2+
InChIKeyVMRGVOUMEBMLTR-NSCUHMNNSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid
CID 120526889
(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692919
2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid
CID 119223283
2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid
CID 120687050
(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120694231
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid
CID 120692449
(E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid
CID 120692865
3-(2-bromo-5-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide
CID 86798584
(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid
CID 120694246
2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid
CID 64667971
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid (CID 120692986) is (E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)CCc1cc(F)ccc1Br)C(=O)O.
What is the InChIKey of (E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid?
The InChIKey is VMRGVOUMEBMLTR-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-2-3-4-13(15(20)21)18-14(19)8-5-10-9-11(17)6-7-12(10)16/h2-3,6-7,9,13H,4-5,8H2,1H3,(H,18,19)(H,20,21)/b3-2+.
What are the key properties of (E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid?
(E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid has a molecular weight of 358.21 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid is sourced from PubChem (CID 120692986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).