3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid

C16H22FNO3 — CID 119169664

IUPAC3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid
SMILESCCCC(C)CC(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-3-4-11(2)9-15(19)18-14(10-16(20)21)12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPDCWJFRVVCICKR-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.28
Rot. Bonds8

About 3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid

3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid (PubChem CID 119169664) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid
PubChem CID119169664
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid
SMILESCCCC(C)CC(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-3-4-11(2)9-15(19)18-14(10-16(20)21)12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPDCWJFRVVCICKR-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methylhexanamide
CID 110911200
5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-methyl-5-oxopentanoic acid
CID 81351309
5-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-methyl-5-oxopentanoic acid
CID 81351821
3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513080
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
3-(4-fluorophenyl)-3-(methanesulfonamido)-N-pentan-2-ylpropanamide
CID 133255076
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 45431827
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
3-[(2-cyclopentylacetyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 45431634
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid
CID 58143451

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid (CID 119169664) is 3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid is CCCC(C)CC(=O)NC(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid?
The InChIKey is PDCWJFRVVCICKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-3-4-11(2)9-15(19)18-14(10-16(20)21)12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid?
3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid has a molecular weight of 295.35 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid is sourced from PubChem (CID 119169664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).