5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid

C14H17ClFNO3 — CID 104682499

IUPAC5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C14H17ClFNO3/c1-9(14(19)20)4-3-7-17-13(18)8-10-11(15)5-2-6-12(10)16/h2,5-6,9H,3-4,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeySFIZDCUFKJBVEA-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.64
Rot. Bonds7

About 5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid

5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid (PubChem CID 104682499) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.74 g/mol. Its IUPAC name is 5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid
PubChem CID104682499
Molecular FormulaC14H17ClFNO3
Molecular Weight301.74 g/mol
Exact Mass301.09
IUPAC Name5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C14H17ClFNO3/c1-9(14(19)20)4-3-7-17-13(18)8-10-11(15)5-2-6-12(10)16/h2,5-6,9H,3-4,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeySFIZDCUFKJBVEA-UHFFFAOYSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-fluorophenyl)-N-(5-chloro-4-methylpentyl)acetamide
CID 106156758
N-(3-aminobutyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 63253339
2-(2-chloro-6-fluorophenyl)-N-[3-(dimethylamino)propyl]acetamide
CID 132964109
2-(2-chloro-6-fluorophenyl)-N-(5-iodopentyl)acetamide
CID 107322545
4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538290
4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid
CID 81063329
N-(5-amino-4-methylpentyl)-2-(2,6-difluorophenyl)acetamide
CID 106152815
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methoxypropanoic acid
CID 114144294
5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid
CID 104682759
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid
CID 78910306
7-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-methylheptanoic acid
CID 70157795

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid (CID 104682499) is 5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid is CC(CCCNC(=O)Cc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid?
The InChIKey is SFIZDCUFKJBVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-9(14(19)20)4-3-7-17-13(18)8-10-11(15)5-2-6-12(10)16/h2,5-6,9H,3-4,7-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid?
5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid has a molecular weight of 301.74 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104682499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).