3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid

C14H18FNO4 — CID 82324892

IUPAC3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCC(O)CN(CC(C)C(=O)O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO4/c1-9(14(19)20)7-16(8-10(2)17)13(18)11-3-5-12(15)6-4-11/h3-6,9-10,17H,7-8H2,1-2H3,(H,19,20)
InChIKeyGSMXYUYMLRWDAK-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.37
Rot. Bonds6

About 3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid

3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid (PubChem CID 82324892) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid
PubChem CID82324892
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCC(O)CN(CC(C)C(=O)O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO4/c1-9(14(19)20)7-16(8-10(2)17)13(18)11-3-5-12(15)6-4-11/h3-6,9-10,17H,7-8H2,1-2H3,(H,19,20)
InChIKeyGSMXYUYMLRWDAK-UHFFFAOYSA-N
XLogP1.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzoyl-N-methylglycine
CID 75728
1-Benzoylazetidin-3-ol
CID 20352194
1-(4-Fluorobenzoyl)piperidine-3-carboxylic acid
CID 4713643
N,N-bis(2-hydroxypropyl)benzamide
CID 11470407
N-(4-Fluorobenzoyl)-N-methylglycine
CID 16774208
3-[3-Acetyl-2-(3-fluoro-phenyl)-4-hydroxy-5-oxo-2,5-dihydro-pyrrol-1-yl]-propionic acid
CID 648150
US10214537, Example 153
CID 132220333
N,N-Bis(2-hydroxyethyl)benzamide
CID 94109
Benzoic acid, 2-fluoro-, 1-(3-methoxy-2-methyl-3-oxopropyl)-2,2-dimethylhydrazide
CID 13670219
Benzoic acid, 2-fluoro-, 1-(3-methoxy-3-oxopropyl)-2,2-dimethylhydrazide
CID 24835172
(3-Hydroxy-1-piperidinyl)phenylmethanone
CID 14920287
(3S)-1-Benzoylpyrrolidin-3-OL
CID 58357553

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid (CID 82324892) is 3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid is CC(O)CN(CC(C)C(=O)O)C(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is GSMXYUYMLRWDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-9(14(19)20)7-16(8-10(2)17)13(18)11-3-5-12(15)6-4-11/h3-6,9-10,17H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid?
3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82324892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).