(2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid

C12H12F3NO4 — CID 68982145

IUPAC(2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid
SMILESO=C(NC[C@H](C(=O)O)[C@H](O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)9(17)8(11(19)20)6-16-10(18)7-4-2-1-3-5-7/h1-5,8-9,17H,6H2,(H,16,18)(H,19,20)/t8-,9-/m0/s1
InChIKeyZQXRQCYCFIGOEO-IUCAKERBSA-N
MW291.22 g/mol
LogP1.04
Rot. Bonds5

About (2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid

(2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid (PubChem CID 68982145) has the molecular formula C12H12F3NO4 and a molecular weight of 291.22 g/mol. Its IUPAC name is (2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid
PubChem CID68982145
Molecular FormulaC12H12F3NO4
Molecular Weight291.22 g/mol
Exact Mass291.07
IUPAC Name(2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid
SMILESO=C(NC[C@H](C(=O)O)[C@H](O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)9(17)8(11(19)20)6-16-10(18)7-4-2-1-3-5-7/h1-5,8-9,17H,6H2,(H,16,18)(H,19,20)/t8-,9-/m0/s1
InChIKeyZQXRQCYCFIGOEO-IUCAKERBSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-(benzamidomethyl)-3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 175172319
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363
N-[(2S,3R)-2-(hydrazinecarbonyl)-3-hydroxybutyl]benzamide
CID 11149400
N-(2-hydroxypropyl)-4-phenylbenzamide
CID 43391038
methyl (2R)-3-benzamido-2-hydroxypropanoate
CID 100946416
(2R,3S)-2-(benzamidomethyl)-3-(4H-1,3-benzodioxin-5-yl)-3-hydroxypropanoic acid
CID 175181080
ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate
CID 102585176
4,4,4-trifluoro-2,3-dihydroxy-1-phenylbutan-1-one
CID 20709916
N-(2-chloro-3-hydroxy-3-phenylbutyl)benzamide
CID 164740573
(2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid
CID 25323944
bis((3R)-4-benzamido-3-hydroxybutanoate);hydron
CID 139147917
3-benzamido-4,4,4-trifluorobutanoic acid
CID 3487458

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid?
The IUPAC name of (2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid (CID 68982145) is (2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid is O=C(NC[C@H](C(=O)O)[C@H](O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid?
The InChIKey is ZQXRQCYCFIGOEO-IUCAKERBSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)9(17)8(11(19)20)6-16-10(18)7-4-2-1-3-5-7/h1-5,8-9,17H,6H2,(H,16,18)(H,19,20)/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid?
(2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid has a molecular weight of 291.22 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(benzamidomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid is sourced from PubChem (CID 68982145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).