6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid

C16H22FNO3 — CID 119219942

IUPAC6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid
SMILESCC(Cc1cccc(F)c1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C16H22FNO3/c1-12(10-13-6-5-7-14(17)11-13)16(21)18-9-4-2-3-8-15(19)20/h5-7,11-12H,2-4,8-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyGFQASCARMFOMIF-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.77
Rot. Bonds9

About 6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid

6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid (PubChem CID 119219942) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid
PubChem CID119219942
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid
SMILESCC(Cc1cccc(F)c1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C16H22FNO3/c1-12(10-13-6-5-7-14(17)11-13)16(21)18-9-4-2-3-8-15(19)20/h5-7,11-12H,2-4,8-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyGFQASCARMFOMIF-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-fluorophenyl)propanoylamino]pentanoic acid
CID 119235220
N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 122156072
(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 124628719
(2R)-2-[[(2R)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887788
(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887779
3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 120515175
4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid
CID 122021939
N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide
CID 119405222
3-[[3-(3-fluorophenyl)-2-methylpropanoyl]-(2-methylpropyl)amino]propanoic acid
CID 119190319
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid (CID 119219942) is 6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid is CC(Cc1cccc(F)c1)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid?
The InChIKey is GFQASCARMFOMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-12(10-13-6-5-7-14(17)11-13)16(21)18-9-4-2-3-8-15(19)20/h5-7,11-12H,2-4,8-10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid?
6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid has a molecular weight of 295.35 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 119219942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).