(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid

C12H11F4NO4 — CID 107821699

IUPAC(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H11F4NO4/c13-8-2-1-6(12(14,15)16)5-7(8)10(19)17-9(3-4-18)11(20)21/h1-2,5,9,18H,3-4H2,(H,17,19)(H,20,21)/t9-/m0/s1
InChIKeyOAYAILBIJGKTJH-VIFPVBQESA-N
MW309.22 g/mol
LogP1.41
Rot. Bonds5

About (2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107821699) has the molecular formula C12H11F4NO4 and a molecular weight of 309.22 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
PubChem CID107821699
Molecular FormulaC12H11F4NO4
Molecular Weight309.22 g/mol
Exact Mass309.06
IUPAC Name(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H11F4NO4/c13-8-2-1-6(12(14,15)16)5-7(8)10(19)17-9(3-4-18)11(20)21/h1-2,5,9,18H,3-4H2,(H,17,19)(H,20,21)/t9-/m0/s1
InChIKeyOAYAILBIJGKTJH-VIFPVBQESA-N
XLogP1.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107822103
(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-methylpentanoic acid
CID 119363874
2-fluoro-N-(1-hydroxypentan-3-yl)-5-(trifluoromethyl)benzamide
CID 115767171
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 107822093
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
2-fluoro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 18712129
(2R)-2-[(5-chloro-2-hydroxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004943
(2R)-2-[(5-chloro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822930
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 107859943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid (CID 107821699) is (2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid is O=C(N[C@@H](CCO)C(=O)O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of (2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is OAYAILBIJGKTJH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11F4NO4/c13-8-2-1-6(12(14,15)16)5-7(8)10(19)17-9(3-4-18)11(20)21/h1-2,5,9,18H,3-4H2,(H,17,19)(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 309.22 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107821699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).