5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid

C13H15ClFNO3 — CID 82009047

IUPAC5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C13H15ClFNO3/c1-8(2-5-12(17)18)7-16-13(19)10-6-9(14)3-4-11(10)15/h3-4,6,8H,2,5,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyITENSTPNQMIILX-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.71
Rot. Bonds6

About 5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid

5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 82009047) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid
PubChem CID82009047
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C13H15ClFNO3/c1-8(2-5-12(17)18)7-16-13(19)10-6-9(14)3-4-11(10)15/h3-4,6,8H,2,5,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyITENSTPNQMIILX-UHFFFAOYSA-N
XLogP2.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217744
4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid
CID 82008900
5-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 82009424
N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide
CID 114306301
5-[(2-fluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82682663
N-(4-bromo-2-methylbutyl)-2,5-dichlorobenzamide
CID 114316716
4-[(5-chloro-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 82883425
5-chloro-N-[(2R)-2-(ethylamino)propyl]-2-fluorobenzamide;hydrochloride
CID 120651308
5-[(2-chloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 114037156
2-amino-5-chloro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 66091263
N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 114306055
5-[(2-fluoro-6-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 82010234

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid (CID 82009047) is 5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)c1cc(Cl)ccc1F.
What is the InChIKey of 5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is ITENSTPNQMIILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-8(2-5-12(17)18)7-16-13(19)10-6-9(14)3-4-11(10)15/h3-4,6,8H,2,5,7H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid?
5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82009047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).