3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid

C9H14FNO2 — CID 123328258

IUPAC3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid
SMILESC=C(F)C=C(C)CNCCC(=O)O
InChIInChI=1S/C9H14FNO2/c1-7(5-8(2)10)6-11-4-3-9(12)13/h5,11H,2-4,6H2,1H3,(H,12,13)
InChIKeyIWPUDOZAUULCDU-UHFFFAOYSA-N
MW187.21 g/mol
LogP1.48
Rot. Bonds6

About 3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid

3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid (PubChem CID 123328258) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid
PubChem CID123328258
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Name3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid
SMILESC=C(F)C=C(C)CNCCC(=O)O
InChIInChI=1S/C9H14FNO2/c1-7(5-8(2)10)6-11-4-3-9(12)13/h5,11H,2-4,6H2,1H3,(H,12,13)
InChIKeyIWPUDOZAUULCDU-UHFFFAOYSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid
CID 103268202
3,3,3-Trifluoro-2-[(3-methylbut-2-enylamino)methyl]propanoic acid
CID 106190456
2,2-Difluoro-3-[(3-methylbut-2-en-1-yl)amino]propanoic acid
CID 165743082
2,2-Difluoro-3-[(2-methylprop-2-en-1-yl)amino]propanoic acid
CID 165789030
3-[(But-2-en-1-yl)amino]-2,2-difluoropropanoic acid
CID 165790350
3-(2-Methylprop-2-enylamino)propanoic acid
CID 43466711
2-Methyl-3-(2-methylprop-2-enylamino)propanoic acid
CID 114616994
3-(2-Ethenylpenta-2,4-dienylamino)propanoic acid
CID 123827620
(2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid
CID 174654544
3-(3-Methylbut-2-enylamino)propanoic acid
CID 43466710
2,2-Dimethyl-3-(prop-2-enylamino)propanoic acid
CID 79629999
2-Methyl-3-(3-methylbut-2-enylamino)propanoic acid
CID 106188212

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid?
The IUPAC name of 3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid (CID 123328258) is 3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid is C=C(F)C=C(C)CNCCC(=O)O.
What is the InChIKey of 3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid?
The InChIKey is IWPUDOZAUULCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO2/c1-7(5-8(2)10)6-11-4-3-9(12)13/h5,11H,2-4,6H2,1H3,(H,12,13).
What are the key properties of 3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid?
3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid has a molecular weight of 187.21 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylpenta-2,4-dienyl)amino]propanoic acid is sourced from PubChem (CID 123328258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).