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

C13H15ClFNO3 — CID 97161034

IUPAC(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid
SMILESCC[C@](C)(NC(=O)Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C13H15ClFNO3/c1-3-13(2,12(18)19)16-11(17)7-8-9(14)5-4-6-10(8)15/h4-6H,3,7H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyKFJNUFRKCHJGAH-ZDUSSCGKSA-N
MW287.72 g/mol
LogP2.39
Rot. Bonds5

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

(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid (PubChem CID 97161034) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid
PubChem CID97161034
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid
SMILESCC[C@](C)(NC(=O)Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C13H15ClFNO3/c1-3-13(2,12(18)19)16-11(17)7-8-9(14)5-4-6-10(8)15/h4-6H,3,7H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyKFJNUFRKCHJGAH-ZDUSSCGKSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2,6-dimethylphenyl)acetyl]amino]-2-methylbutanoic acid
CID 120686276
N-(3-carbamothioylpentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 61121564
2-(2-chloro-6-fluorophenyl)-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 113343226
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467796
N-(2-amino-2-methylpropyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 81483240
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 79792946
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-(2-chloro-6-fluorophenyl)acetyl]amino]-2-oxoacetic acid
CID 2780091
N'-acetyl-2-(2-chloro-6-fluorophenyl)acetohydrazide
CID 30905798
2-(2-chloro-6-fluorophenyl)-N-(4-methylphenyl)acetamide
CID 2112014
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid
CID 78910306

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid (CID 97161034) is (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid is CC[C@](C)(NC(=O)Cc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid?
The InChIKey is KFJNUFRKCHJGAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-3-13(2,12(18)19)16-11(17)7-8-9(14)5-4-6-10(8)15/h4-6H,3,7H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid?
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 97161034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).