(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid

C8H8F9NO3 — CID 118624501

IUPAC(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid
SMILESO=C(O)[C@H](CCO)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F9NO3/c9-6(10,11)5(7(12,13)14,8(15,16)17)18-3(1-2-19)4(20)21/h3,18-19H,1-2H2,(H,20,21)/t3-/m0/s1
InChIKeyPDRLNZVHWHCCEN-VKHMYHEASA-N
MW337.14 g/mol
LogP1.84
Rot. Bonds5

About (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid

(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid (PubChem CID 118624501) has the molecular formula C8H8F9NO3 and a molecular weight of 337.14 g/mol. Its IUPAC name is (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid
PubChem CID118624501
Molecular FormulaC8H8F9NO3
Molecular Weight337.14 g/mol
Exact Mass337.04
IUPAC Name(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid
SMILESO=C(O)[C@H](CCO)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F9NO3/c9-6(10,11)5(7(12,13)14,8(15,16)17)18-3(1-2-19)4(20)21/h3,18-19H,1-2H2,(H,20,21)/t3-/m0/s1
InChIKeyPDRLNZVHWHCCEN-VKHMYHEASA-N
XLogP1.84
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid with MolForge

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Related Compounds

2-(tert-butylamino)-4-hydroxybutanoic acid
CID 83695715
2-[(1-carboxy-3-hydroxypropyl)amino]-4-hydroxybutanoic acid
CID 155788210
(2R)-4-hydroxy-2-(trifluoromethylsulfonylamino)butanoic acid
CID 107824076
(2R)-4-hydroxy-2-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 107822678
(2R)-4-hydroxy-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 107823042
(2S)-2-hydrazinyl-4-hydroxybutanoic acid
CID 150765964
(2S)-4-hydroxy-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 107823851
4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 61243888
(2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid
CID 54534650
(2R)-4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107826407
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid (CID 118624501) is (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid is O=C(O)[C@H](CCO)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid?
The InChIKey is PDRLNZVHWHCCEN-VKHMYHEASA-N. The full InChI is InChI=1S/C8H8F9NO3/c9-6(10,11)5(7(12,13)14,8(15,16)17)18-3(1-2-19)4(20)21/h3,18-19H,1-2H2,(H,20,21)/t3-/m0/s1.
What are the key properties of (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid has a molecular weight of 337.14 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 118624501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).