3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid

C14H17ClFNO3 — CID 120532577

IUPAC3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H17ClFNO3/c1-3-14(4-2,8-12(18)19)17-13(20)9-5-6-10(15)11(16)7-9/h5-7H,3-4,8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyRBLQVWLIBQBILC-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.24
Rot. Bonds6

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

3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid (PubChem CID 120532577) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid
PubChem CID120532577
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Name3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H17ClFNO3/c1-3-14(4-2,8-12(18)19)17-13(20)9-5-6-10(15)11(16)7-9/h5-7H,3-4,8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyRBLQVWLIBQBILC-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
CID 120532640
3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid
CID 138029072
3-amino-4-chloro-N-(3-ethylpentan-3-yl)benzamide
CID 65037878
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-4-chloro-3-fluorobenzamide
CID 107992396
3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid
CID 120532514
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240
4-chloro-3-fluorobenzoic acid
CID 2736536
N-(1-bromo-2-phenylpropan-2-yl)-4-chloro-3-fluorobenzamide
CID 107994349
3-bromo-N-(3-ethylpentan-3-yl)-4-fluorobenzamide
CID 113244906
N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide
CID 107994285
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid
CID 106703685

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid?
The IUPAC name of 3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid (CID 120532577) is 3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid.
What is the SMILES notation for 3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid?
The canonical SMILES for 3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid is CCC(CC)(CC(=O)O)NC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid?
The InChIKey is RBLQVWLIBQBILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-3-14(4-2,8-12(18)19)17-13(20)9-5-6-10(15)11(16)7-9/h5-7H,3-4,8H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid?
3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid has a molecular weight of 301.75 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid is sourced from PubChem (CID 120532577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).