(2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid

C9H16F3NO3 — CID 155265502

IUPAC(2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid
SMILESCC([C@H](C)CN[C@@H](CO)C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-5(6(2)9(10,11)12)3-13-7(4-14)8(15)16/h5-7,13-14H,3-4H2,1-2H3,(H,15,16)/t5-,6?,7+/m1/s1
InChIKeyPXUDXYSHRJKKQJ-UYMSWOSGSA-N
MW243.22 g/mol
LogP0.86
Rot. Bonds6

About (2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid (PubChem CID 155265502) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid
PubChem CID155265502
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name(2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid
SMILESCC([C@H](C)CN[C@@H](CO)C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-5(6(2)9(10,11)12)3-13-7(4-14)8(15)16/h5-7,13-14H,3-4H2,1-2H3,(H,15,16)/t5-,6?,7+/m1/s1
InChIKeyPXUDXYSHRJKKQJ-UYMSWOSGSA-N
XLogP0.86
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-(2-methylpropylamino)propanoic acid
CID 83635492
2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid
CID 162349225
(2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid
CID 141052833
(2S)-2-(ethylamino)-3-hydroxypropanoic acid
CID 12003152
(2S)-3-hydroxy-2-(propylamino)propanoic acid
CID 55287062
acetic acid;2-(ethylamino)-3-hydroxypropanoic acid
CID 87797197
2-[(3-hydroxy-2-methylpropyl)amino]-3-methoxypropanoic acid
CID 103253859
3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid
CID 21427717
(2S)-3-hydroxy-2-(2-hydroxyethylamino)propanoic acid
CID 54359256
3,3,3-trifluoro-2-[(3-methylpentan-2-ylamino)methyl]propanoic acid
CID 103244075
(2S)-3-hydroxy-2-(prop-2-ynylamino)propanoic acid
CID 87118755
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid (CID 155265502) is (2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid is CC([C@H](C)CN[C@@H](CO)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid?
The InChIKey is PXUDXYSHRJKKQJ-UYMSWOSGSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-5(6(2)9(10,11)12)3-13-7(4-14)8(15)16/h5-7,13-14H,3-4H2,1-2H3,(H,15,16)/t5-,6?,7+/m1/s1.
What are the key properties of (2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid has a molecular weight of 243.22 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid is sourced from PubChem (CID 155265502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).