(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid

C11H11ClFNO3 — CID 42255188

IUPAC(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C11H11ClFNO3/c1-2-8(11(16)17)14-10(15)9-6(12)4-3-5-7(9)13/h3-5,8H,2H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyGIERCMGTKGDFQW-QMMMGPOBSA-N
MW259.66 g/mol
LogP2.07
Rot. Bonds4

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid (PubChem CID 42255188) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
PubChem CID42255188
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C11H11ClFNO3/c1-2-8(11(16)17)14-10(15)9-6(12)4-3-5-7(9)13/h3-5,8H,2H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyGIERCMGTKGDFQW-QMMMGPOBSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112
2-chloro-6-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920045
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
CID 68820355
2-chloro-N-(1-cyanopropyl)-6-fluorobenzamide
CID 61119070
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538290
2-chloro-6-fluoro-N-heptan-2-ylbenzamide
CID 78789535
N-[(2S)-1-aminopropan-2-yl]-2-chloro-6-fluorobenzamide;hydrochloride
CID 120508040
2-chloro-6-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 79252320
ethyl (2S,3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoate
CID 124854483
2-chloro-6-fluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 113254965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid (CID 42255188) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid is CC[C@H](NC(=O)c1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid?
The InChIKey is GIERCMGTKGDFQW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c1-2-8(11(16)17)14-10(15)9-6(12)4-3-5-7(9)13/h3-5,8H,2H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid?
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid has a molecular weight of 259.66 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 42255188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).