2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid

C16H18FNO3 — CID 119202497

IUPAC2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)C/C=C/c1ccc(F)cc1)C1CC1
InChIInChI=1S/C16H18FNO3/c1-11(16(20)21)18(14-9-10-14)15(19)4-2-3-12-5-7-13(17)8-6-12/h2-3,5-8,11,14H,4,9-10H2,1H3,(H,20,21)/b3-2+
InChIKeyZWDWKPYQHSLIPF-NSCUHMNNSA-N
MW291.32 g/mol
LogP2.69
Rot. Bonds6

About 2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid

2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid (PubChem CID 119202497) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid
PubChem CID119202497
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)C/C=C/c1ccc(F)cc1)C1CC1
InChIInChI=1S/C16H18FNO3/c1-11(16(20)21)18(14-9-10-14)15(19)4-2-3-12-5-7-13(17)8-6-12/h2-3,5-8,11,14H,4,9-10H2,1H3,(H,20,21)/b3-2+
InChIKeyZWDWKPYQHSLIPF-NSCUHMNNSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-methylamino]-2-methylpropanoic acid
CID 119228033
3-[[(E)-4-(4-fluorophenyl)but-3-enoyl]-(2-methylpropyl)amino]propanoic acid
CID 119190127
2-[cyclopropyl-[2-(4-fluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119202970
2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid
CID 119213312
2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
CID 122067370
2-amino-N-cyclopropyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 66568506
2-[cyclopropyl-(5-fluoro-2-iodobenzoyl)amino]propanoic acid
CID 119203567
2-[cyclopropyl-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119202444
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371
2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid
CID 122067212
2-[cyclopropyl-[2-[(3-fluorobenzoyl)amino]acetyl]amino]propanoic acid
CID 120519342
2-[cyclopropyl-[3-(2,3-difluorophenyl)propanoyl]amino]propanoic acid
CID 119202832

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid (CID 119202497) is 2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)C/C=C/c1ccc(F)cc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid?
The InChIKey is ZWDWKPYQHSLIPF-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-11(16(20)21)18(14-9-10-14)15(19)4-2-3-12-5-7-13(17)8-6-12/h2-3,5-8,11,14H,4,9-10H2,1H3,(H,20,21)/b3-2+.
What are the key properties of 2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid?
2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid has a molecular weight of 291.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid is sourced from PubChem (CID 119202497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).