3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid

C16H22FNO3 — CID 120513080

IUPAC3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid
SMILESCCC(C)C(C)C(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-4-10(2)11(3)16(21)18-14(9-15(19)20)12-5-7-13(17)8-6-12/h5-8,10-11,14H,4,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyBVLZUAAIKWAMBB-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.14
Rot. Bonds7

About 3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid

3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid (PubChem CID 120513080) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid
PubChem CID120513080
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid
SMILESCCC(C)C(C)C(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-4-10(2)11(3)16(21)18-14(9-15(19)20)12-5-7-13(17)8-6-12/h5-8,10-11,14H,4,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyBVLZUAAIKWAMBB-UHFFFAOYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid
CID 120684395
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid
CID 119169664
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189878
(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 9406045
3-[(4-fluorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3934367
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 45431827
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
CID 717563
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
(3R)-2,3-dimethyl-N-[(3S)-3-methyl-1-oxopentan-2-yl]pentanamide
CID 172568170

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid (CID 120513080) is 3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid is CCC(C)C(C)C(=O)NC(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is BVLZUAAIKWAMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-4-10(2)11(3)16(21)18-14(9-15(19)20)12-5-7-13(17)8-6-12/h5-8,10-11,14H,4,9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid?
3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 295.35 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylpentanoylamino)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 120513080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).