3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid

C15H21FN2O3 — CID 65493525

IUPAC3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1ccc(N)c(F)c1)CC(=O)O
InChIInChI=1S/C15H21FN2O3/c1-9(2)5-10(6-14(19)20)8-18-15(21)11-3-4-13(17)12(16)7-11/h3-4,7,9-10H,5-6,8,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyLBDULLNVJSPUAY-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.27
Rot. Bonds7

About 3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid

3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 65493525) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID65493525
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1ccc(N)c(F)c1)CC(=O)O
InChIInChI=1S/C15H21FN2O3/c1-9(2)5-10(6-14(19)20)8-18-15(21)11-3-4-13(17)12(16)7-11/h3-4,7,9-10H,5-6,8,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyLBDULLNVJSPUAY-UHFFFAOYSA-N
XLogP2.27
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492448
4-[(4-amino-3-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81072525
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092
3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494736
(3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid
CID 114326702
4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 62678517
(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492868
3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid
CID 114025747
(3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 104742465
(3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 115298558
(3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493880

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid (CID 65493525) is 3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)c1ccc(N)c(F)c1)CC(=O)O.
What is the InChIKey of 3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is LBDULLNVJSPUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-9(2)5-10(6-14(19)20)8-18-15(21)11-3-4-13(17)12(16)7-11/h3-4,7,9-10H,5-6,8,17H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid?
3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65493525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).