(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid

C11H10F3NO4 — CID 107822093

IUPAC(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H10F3NO4/c12-6-2-1-5(8(13)9(6)14)10(17)15-7(3-4-16)11(18)19/h1-2,7,16H,3-4H2,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyXZWJQECRKQHPFW-ZETCQYMHSA-N
MW277.20 g/mol
LogP0.67
Rot. Bonds5

About (2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid

(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid (PubChem CID 107822093) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
PubChem CID107822093
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H10F3NO4/c12-6-2-1-5(8(13)9(6)14)10(17)15-7(3-4-16)11(18)19/h1-2,7,16H,3-4H2,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyXZWJQECRKQHPFW-ZETCQYMHSA-N
XLogP0.67
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107821699
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004822
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 107821847
(2R)-2-[(2-chloro-4-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114005057
(2R)-2-[(5-chloro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822930
(2R)-2-[(5-chloro-2-hydroxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004943
2-[(2-amino-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244237
2-[(5-fluoro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 63048236
N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide
CID 79754946
(2R)-3-hydroxy-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid
CID 80749154

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid (CID 107822093) is (2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid is O=C(N[C@@H](CCO)C(=O)O)c1ccc(F)c(F)c1F.
What is the InChIKey of (2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid?
The InChIKey is XZWJQECRKQHPFW-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10F3NO4/c12-6-2-1-5(8(13)9(6)14)10(17)15-7(3-4-16)11(18)19/h1-2,7,16H,3-4H2,(H,15,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid has a molecular weight of 277.20 g/mol, XLogP of 0.67, 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-[(2,3,4-trifluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 107822093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).