4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid

C13H15ClFNO3 — CID 81063329

IUPAC4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Cc1c(F)cccc1Cl)CC(=O)O
InChIInChI=1S/C13H15ClFNO3/c1-8(5-13(18)19)7-16-12(17)6-9-10(14)3-2-4-11(9)15/h2-4,8H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyWSQLZIZJZNLPKS-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.25
Rot. Bonds6

About 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid

4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 81063329) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid
PubChem CID81063329
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Cc1c(F)cccc1Cl)CC(=O)O
InChIInChI=1S/C13H15ClFNO3/c1-8(5-13(18)19)7-16-12(17)6-9-10(14)3-2-4-11(9)15/h2-4,8H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyWSQLZIZJZNLPKS-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methoxypropanoic acid
CID 114144294
2-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)acetamide
CID 43391266
2-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)acetamide
CID 113258587
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid
CID 78910306
2-(2-chloro-6-fluorophenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 839132
5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid
CID 104682499
2-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxy-3-phenylpropyl]acetamide
CID 98622782
2-(2-chloro-6-fluorophenyl)-N-[2-hydroxy-3-(2-methylpropoxy)propyl]acetamide
CID 111662700
N-(3-aminobutyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 63253339
2-(2-chloro-6-fluorophenyl)-N-(5-chloro-4-methylpentyl)acetamide
CID 106156758
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-ethylpropanamide
CID 8750460
N-[(2S)-1-aminopropan-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide;hydrochloride
CID 120505968

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid (CID 81063329) is 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid is CC(CNC(=O)Cc1c(F)cccc1Cl)CC(=O)O.
What is the InChIKey of 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is WSQLZIZJZNLPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-8(5-13(18)19)7-16-12(17)6-9-10(14)3-2-4-11(9)15/h2-4,8H,5-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid?
4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 81063329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).