(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid

C12H12F3NO4 — CID 107821860

IUPAC(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)8-3-1-7(2-4-8)10(18)16-9(5-6-17)11(19)20/h1-4,9,17H,5-6H2,(H,16,18)(H,19,20)/t9-/m0/s1
InChIKeyDLTMFNRYJGMNFG-VIFPVBQESA-N
MW291.22 g/mol
LogP1.27
Rot. Bonds5

About (2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid

(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid (PubChem CID 107821860) has the molecular formula C12H12F3NO4 and a molecular weight of 291.22 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
PubChem CID107821860
Molecular FormulaC12H12F3NO4
Molecular Weight291.22 g/mol
Exact Mass291.07
IUPAC Name(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)8-3-1-7(2-4-8)10(18)16-9(5-6-17)11(19)20/h1-4,9,17H,5-6H2,(H,16,18)(H,19,20)/t9-/m0/s1
InChIKeyDLTMFNRYJGMNFG-VIFPVBQESA-N
XLogP1.27
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635
(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107821699
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
(2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107822103
4-hydroxy-2-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 61243460
(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004976
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid
CID 107822947
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144
2-[(3,5-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243994
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid (CID 107821860) is (2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid is O=C(N[C@@H](CCO)C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid?
The InChIKey is DLTMFNRYJGMNFG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)8-3-1-7(2-4-8)10(18)16-9(5-6-17)11(19)20/h1-4,9,17H,5-6H2,(H,16,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid?
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid has a molecular weight of 291.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 107821860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).