3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid

C14H18FNO3 — CID 82324807

IUPAC3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-10(2)9-16(7-6-13(17)18)14(19)11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyCVKQEIZCMRMAMZ-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.40
Rot. Bonds6

About 3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid

3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid (PubChem CID 82324807) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
PubChem CID82324807
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-10(2)9-16(7-6-13(17)18)14(19)11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyCVKQEIZCMRMAMZ-UHFFFAOYSA-N
XLogP2.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120516436
3-fluoro-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779795
3-[[3-(3-fluorophenyl)-2-methylpropanoyl]-(2-methylpropyl)amino]propanoic acid
CID 119190319
3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190073
3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
CID 82319254
methyl 3-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
CID 82321619
methyl 3-[ethyl-(3-fluorobenzoyl)amino]propanoate
CID 54898552
3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 122107272
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-fluorobenzamide
CID 107491097
3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
CID 62821196

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid (CID 82324807) is 3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid?
The InChIKey is CVKQEIZCMRMAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-10(2)9-16(7-6-13(17)18)14(19)11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid?
3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 82324807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).