(3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid

C15H19BrFNO3 — CID 65493880

IUPAC(3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)c1ccc(F)cc1Br)CC(=O)O
InChIInChI=1S/C15H19BrFNO3/c1-9(2)5-10(6-14(19)20)8-18-15(21)12-4-3-11(17)7-13(12)16/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeyNMWLKZMJUFUKHF-JTQLQIEISA-N
MW360.22 g/mol
LogP3.45
Rot. Bonds7

About (3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid

(3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 65493880) has the molecular formula C15H19BrFNO3 and a molecular weight of 360.22 g/mol. Its IUPAC name is (3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID65493880
Molecular FormulaC15H19BrFNO3
Molecular Weight360.22 g/mol
Exact Mass359.05
IUPAC Name(3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)c1ccc(F)cc1Br)CC(=O)O
InChIInChI=1S/C15H19BrFNO3/c1-9(2)5-10(6-14(19)20)8-18-15(21)12-4-3-11(17)7-13(12)16/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeyNMWLKZMJUFUKHF-JTQLQIEISA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81064448
(3S)-3-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 115298558
3-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 62675482
2-bromo-4-fluoro-N-(2-methylbutyl)benzamide
CID 62693317
2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965919
2-bromo-4-fluoro-N-(3-methylbutyl)benzamide
CID 24700389
3-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492259
2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide
CID 114300908
(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492448
3-[[(2-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492460
2-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473735
2-bromo-N-(2,3-dihydroxypropyl)-4-fluorobenzamide
CID 66175984

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid (CID 65493880) is (3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid is CC(C)C[C@H](CNC(=O)c1ccc(F)cc1Br)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is NMWLKZMJUFUKHF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19BrFNO3/c1-9(2)5-10(6-14(19)20)8-18-15(21)12-4-3-11(17)7-13(12)16/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-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 360.22 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65493880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).