(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid

C15H19F2NO3 — CID 65492448

IUPAC(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)c1ccc(F)c(F)c1)CC(=O)O
InChIInChI=1S/C15H19F2NO3/c1-9(2)5-10(6-14(19)20)8-18-15(21)11-3-4-12(16)13(17)7-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeyTYIYKVUHMJHPNQ-JTQLQIEISA-N
MW299.32 g/mol
LogP2.83
Rot. Bonds7

About (3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid

(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 65492448) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is (3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID65492448
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)c1ccc(F)c(F)c1)CC(=O)O
InChIInChI=1S/C15H19F2NO3/c1-9(2)5-10(6-14(19)20)8-18-15(21)11-3-4-12(16)13(17)7-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeyTYIYKVUHMJHPNQ-JTQLQIEISA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493525
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092
3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494736
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492868
N-(2-aminopropyl)-3,4-difluorobenzamide
CID 63732931
3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid
CID 114025747
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
(3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid
CID 114326702
3-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492259
(3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 115298558
3,4-difluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide
CID 97325194

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid (CID 65492448) is (3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid is CC(C)C[C@H](CNC(=O)c1ccc(F)c(F)c1)CC(=O)O.
What is the InChIKey of (3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is TYIYKVUHMJHPNQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-9(2)5-10(6-14(19)20)8-18-15(21)11-3-4-12(16)13(17)7-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,18,21)(H,19,20)/t10-/m0/s1.
What are the key properties of (3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 299.32 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65492448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).