2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid

C13H15ClFNO3 — CID 81361459

IUPAC2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1cccc(F)c1Cl)C(=O)O
InChIInChI=1S/C13H15ClFNO3/c1-7(2)6-10(13(18)19)16-12(17)8-4-3-5-9(15)11(8)14/h3-5,7,10H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRTZOKNUVXCKWNL-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.71
Rot. Bonds5

About 2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid

2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 81361459) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
PubChem CID81361459
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1cccc(F)c1Cl)C(=O)O
InChIInChI=1S/C13H15ClFNO3/c1-7(2)6-10(13(18)19)16-12(17)8-4-3-5-9(15)11(8)14/h3-5,7,10H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRTZOKNUVXCKWNL-UHFFFAOYSA-N
XLogP2.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004822
N-(1-amino-4-methylpentan-2-yl)-2-chloro-3-fluorobenzamide
CID 81461199
N-(1-amino-4-methylpentan-2-yl)-2-chloro-3-fluorobenzamide;hydrochloride
CID 119587216
2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 81453778
4-[(2-chloro-3-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 81453598
methyl 2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxypropanoate
CID 81462130
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 81362000
2-chloro-3-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 81461590
3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid
CID 75513392
2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166
2-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859993
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid (CID 81361459) is 2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)c1cccc(F)c1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is RTZOKNUVXCKWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-7(2)6-10(13(18)19)16-12(17)8-4-3-5-9(15)11(8)14/h3-5,7,10H,6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid?
2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 81361459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).